(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide

C85H130ClIN4O9S2 — CID 158164724

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide (PubChem CID 158164724) has the molecular formula C85H130ClIN4O9S2 and a molecular weight of 1578.48 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide
• PubChem CID: 158164724
• Molecular Formula: C85H130ClIN4O9S2
• Molecular Weight: 1578.48 g/mol
• Exact Mass: 1576.80
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide
• SMILES: 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(c6ccc(C)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(c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.I.O.O=C=O.O=C=O
• InChI: InChI=1S/C42H64N2O2S.C41H62N2O2S.2CO2.ClH.HI.H2O/c1-29(2)32-15-20-42(43-23-24-44-25-27-47(45,46)28-26-44)22-21-40(7)34(37(32)42)13-14-36-39(6)18-16-33(31-11-9-30(3)10-12-31)38(4,5)35(39)17-19-41(36,40)8;1-29(2)31-15-20-41(42-23-24-43-25-27-46(44,45)28-26-43)22-21-39(6)33(36(31)41)13-14-35-38(5)18-16-32(30-11-9-8-10-12-30)37(3,4)34(38)17-19-40(35,39)7;2*2-1-3;;;/h9-12,16,32,34-37,43H,1,13-15,17-28H2,2-8H3;8-12,16,31,33-36,42H,1,13-15,17-28H2,2-7H3;;;2*1H;1H2/t32-,34+,35-,36+,37+,39-,40+,41+,42-;31-,33+,34-,35+,36+,38-,39+,40+,41-;;;;;/m00...../s1
• InChIKey: KCBRBFWNHFUCCH-SHJOTQRXSA-N
• XLogP: 16.18
• TPSA: 198.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.48
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide (CID 158164724) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide is 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(c6ccc(C)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(c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl.I.O.O=C=O.O=C=O.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide?

The InChIKey is KCBRBFWNHFUCCH-SHJOTQRXSA-N. The full InChI is InChI=1S/C42H64N2O2S.C41H62N2O2S.2CO2.ClH.HI.H2O/c1-29(2)32-15-20-42(43-23-24-44-25-27-47(45,46)28-26-44)22-21-40(7)34(37(32)42)13-14-36-39(6)18-16-33(31-11-9-30(3)10-12-31)38(4,5)35(39)17-19-41(36,40)8;1-29(2)31-15-20-41(42-23-24-43-25-27-46(44,45)28-26-43)22-21-39(6)33(36(31)41)13-14-35-38(5)18-16-32(30-11-9-8-10-12-30)37(3,4)34(38)17-19-40(35,39)7;2*2-1-3;;;/h9-12,16,32,34-37,43H,1,13-15,17-28H2,2-8H3;8-12,16,31,33-36,42H,1,13-15,17-28H2,2-7H3;;;2*1H;1H2/t32-,34+,35-,36+,37+,39-,40+,41+,42-;31-,33+,34-,35+,36+,38-,39+,40+,41-;;;;;/m00...../s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide has a molecular weight of 1578.48 g/mol, XLogP of 16.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-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;(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-phenyl-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;bis(carbon dioxide);hydrate;hydrochloride;hydroiodide is sourced from PubChem (CID 158164724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).