cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C48H65F3N4O9 — CID 164762522

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCOC(=O)n1nc(C(F)(F)F)cc1C(=O)NC1(C(=O)N[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)CC1
InChIInChI=1S/C48H65F3N4O9/c1-24(2)34-29(56)23-47(53-39(61)46(19-20-46)52-36(57)28-22-32(48(49,50)51)54-55(28)40(62)63-10)18-17-44(8)25(35(34)47)11-12-31-43(7)15-14-33(42(5,6)30(43)13-16-45(31,44)9)64-38(60)27-21-26(37(58)59)41(27,3)4/h22,24-27,30-31,33H,11-21,23H2,1-10H3,(H,52,57)(H,53,61)(H,58,59)/t25-,26+,27-,30+,31-,33+,43+,44-,45-,47-/m1/s1
InChIKeyMQJDFLLDAVSHLL-RLQWJZDJSA-N
MW899.06 g/mol
LogP8.29
Rot. Bonds8

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 164762522) has the molecular formula C48H65F3N4O9 and a molecular weight of 899.06 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID164762522
Molecular FormulaC48H65F3N4O9
Molecular Weight899.06 g/mol
Exact Mass898.47
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCOC(=O)n1nc(C(F)(F)F)cc1C(=O)NC1(C(=O)N[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)CC1
InChIInChI=1S/C48H65F3N4O9/c1-24(2)34-29(56)23-47(53-39(61)46(19-20-46)52-36(57)28-22-32(48(49,50)51)54-55(28)40(62)63-10)18-17-44(8)25(35(34)47)11-12-31-43(7)15-14-33(42(5,6)30(43)13-16-45(31,44)9)64-38(60)27-21-26(37(58)59)41(27,3)4/h22,24-27,30-31,33H,11-21,23H2,1-10H3,(H,52,57)(H,53,61)(H,58,59)/t25-,26+,27-,30+,31-,33+,43+,44-,45-,47-/m1/s1
InChIKeyMQJDFLLDAVSHLL-RLQWJZDJSA-N
XLogP8.29
TPSA182.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 164762522) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is COC(=O)n1nc(C(F)(F)F)cc1C(=O)NC1(C(=O)N[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)CC1.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is MQJDFLLDAVSHLL-RLQWJZDJSA-N. The full InChI is InChI=1S/C48H65F3N4O9/c1-24(2)34-29(56)23-47(53-39(61)46(19-20-46)52-36(57)28-22-32(48(49,50)51)54-55(28)40(62)63-10)18-17-44(8)25(35(34)47)11-12-31-43(7)15-14-33(42(5,6)30(43)13-16-45(31,44)9)64-38(60)27-21-26(37(58)59)41(27,3)4/h22,24-27,30-31,33H,11-21,23H2,1-10H3,(H,52,57)(H,53,61)(H,58,59)/t25-,26+,27-,30+,31-,33+,43+,44-,45-,47-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 899.06 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164762522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).