cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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

C47H72N4O6S — CID 130200205

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 130200205) has the molecular formula C47H72N4O6S and a molecular weight of 821.18 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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: 130200205
• Molecular Formula: C47H72N4O6S
• Molecular Weight: 821.18 g/mol
• Exact Mass: 820.52
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNCC(C)(C)NC(=O)c2csc(N)n2)CC1=O
• InChI: InChI=1S/C47H72N4O6S/c1-26(2)35-31(52)23-47(20-21-49-25-41(3,4)51-37(53)30-24-58-40(48)50-30)19-18-45(10)27(36(35)47)12-13-33-44(9)16-15-34(43(7,8)32(44)14-17-46(33,45)11)57-39(56)29-22-28(38(54)55)42(29,5)6/h24,26-29,32-34,49H,12-23,25H2,1-11H3,(H2,48,50)(H,51,53)(H,54,55)/t27-,28+,29-,32+,33-,34+,44+,45-,46-,47-/m1/s1
• InChIKey: PMZLSCUSNHCYKI-PVFCCHMVSA-N
• XLogP: 8.85
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.18
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 130200205) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNCC(C)(C)NC(=O)c2csc(N)n2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 PMZLSCUSNHCYKI-PVFCCHMVSA-N. The full InChI is InChI=1S/C47H72N4O6S/c1-26(2)35-31(52)23-47(20-21-49-25-41(3,4)51-37(53)30-24-58-40(48)50-30)19-18-45(10)27(36(35)47)12-13-33-44(9)16-15-34(43(7,8)32(44)14-17-46(33,45)11)57-39(56)29-22-28(38(54)55)42(29,5)6/h24,26-29,32-34,49H,12-23,25H2,1-11H3,(H2,48,50)(H,51,53)(H,54,55)/t27-,28+,29-,32+,33-,34+,44+,45-,46-,47-/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 821.18 g/mol, XLogP of 8.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-methylpropyl]amino]ethyl]-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 130200205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).