(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate

C173H278ClN7O14S3 — CID 159406377

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate (PubChem CID 159406377) has the molecular formula C173H278ClN7O14S3 and a molecular weight of 2811.82 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate
• PubChem CID: 159406377
• Molecular Formula: C173H278ClN7O14S3
• Molecular Weight: 2811.82 g/mol
• Exact Mass: 2809.01
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C1CCC(C(=O)OCC)CC1.O=S1(=O)CCN(CCCl)CC1
• InChI: InChI=1S/C45H72N2O4S.C43H68N2O4S.C39H61NO2.C30H49N.C10H16O2.C6H12ClNO2S/c1-9-51-40(48)33-12-10-32(11-13-33)30-34-16-19-42(6)37(41(34,4)5)18-20-44(8)38(42)15-14-36-39-35(31(2)3)17-21-45(39,23-22-43(36,44)7)46-24-25-47-26-28-52(49,50)29-27-47;1-29(2)33-15-19-43(44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(33)43)12-13-36-40(5)17-14-32(28-30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7;1-9-42-34(41)27-12-10-26(11-13-27)24-28-16-19-36(6)31(35(28,4)5)18-20-38(8)32(36)15-14-30-33-29(25(2)3)17-21-39(33,40)23-22-37(30,38)7;1-19(2)21-12-16-30(31)18-17-28(7)22(25(21)30)9-10-24-27(6)14-11-20(3)26(4,5)23(27)13-15-29(24,28)8;1-3-12-10(11)9-6-4-8(2)5-7-9;7-1-2-8-3-5-11(9,10)6-4-8/h16,30,33,35-39,46H,2,9-15,17-29H2,1,3-8H3;14,28,31,33-37,44H,1,8-13,15-27H2,2-7H3,(H,46,47);16,24,27,29-33H,2,9-15,17-23,40H2,1,3-8H3;11,21-25H,1,9-10,12-18,31H2,2-8H3;9H,2-7H2,1H3;1-6H2/b32-30-;30-28-;26-24-;;;/t33?,35-,36+,37-,38+,39+,42-,43+,44+,45-;31?,33-,34+,35-,36+,37+,40-,41+,42+,43-;27?,29-,30+,31-,32+,33+,36-,37+,38+,39-;21-,22+,23-,24+,25+,27-,28+,29+,30-;;/m0000../s1
• InChIKey: LNZUZDZQSQTIID-KBFUQZOGSA-N
• XLogP: 37.12
• TPSA: 304.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2811.82
LogP ≤ 5	37.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate (CID 159406377) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C=C6CCC(C(=O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C1CCC(C(=O)OCC)CC1.O=S1(=O)CCN(CCCl)CC1.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate?

The InChIKey is LNZUZDZQSQTIID-KBFUQZOGSA-N. The full InChI is InChI=1S/C45H72N2O4S.C43H68N2O4S.C39H61NO2.C30H49N.C10H16O2.C6H12ClNO2S/c1-9-51-40(48)33-12-10-32(11-13-33)30-34-16-19-42(6)37(41(34,4)5)18-20-44(8)38(42)15-14-36-39-35(31(2)3)17-21-45(39,23-22-43(36,44)7)46-24-25-47-26-28-52(49,50)29-27-47;1-29(2)33-15-19-43(44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(33)43)12-13-36-40(5)17-14-32(28-30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7;1-9-42-34(41)27-12-10-26(11-13-27)24-28-16-19-36(6)31(35(28,4)5)18-20-38(8)32(36)15-14-30-33-29(25(2)3)17-21-39(33,40)23-22-37(30,38)7;1-19(2)21-12-16-30(31)18-17-28(7)22(25(21)30)9-10-24-27(6)14-11-20(3)26(4,5)23(27)13-15-29(24,28)8;1-3-12-10(11)9-6-4-8(2)5-7-9;7-1-2-8-3-5-11(9,10)6-4-8/h16,30,33,35-39,46H,2,9-15,17-29H2,1,3-8H3;14,28,31,33-37,44H,1,8-13,15-27H2,2-7H3,(H,46,47);16,24,27,29-33H,2,9-15,17-23,40H2,1,3-8H3;11,21-25H,1,9-10,12-18,31H2,2-8H3;9H,2-7H2,1H3;1-6H2/b32-30-;30-28-;26-24-;;;/t33?,35-,36+,37-,38+,39+,42-,43+,44+,45-;31?,33-,34+,35-,36+,37+,40-,41+,42+,43-;27?,29-,30+,31-,32+,33+,36-,37+,38+,39-;21-,22+,23-,24+,25+,27-,28+,29+,30-;;/m0000../s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate has a molecular weight of 2811.82 g/mol, XLogP of 37.12, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylic acid;4-(2-chloroethyl)-1,4-thiazinane 1,1-dioxide;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]methylidene]cyclohexane-1-carboxylate;ethyl 4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 159406377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).