cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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

C45H64N2O6 — CID 145344504

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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 145344504) has the molecular formula C45H64N2O6 and a molecular weight of 729.02 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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: 145344504
• Molecular Formula: C45H64N2O6
• Molecular Weight: 729.02 g/mol
• Exact Mass: 728.48
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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=C2C3CC[C@@H]4[C@@]5(C)CCC(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(CC(=O)NCc2cccnc2)CC1=O
• InChI: InChI=1S/C45H64N2O6/c1-26(2)36-31(48)22-45(23-35(49)47-25-27-11-10-20-46-24-27)19-18-43(8)28(37(36)45)12-13-33-42(7)16-15-34(41(5,6)32(42)14-17-44(33,43)9)53-39(52)30-21-29(38(50)51)40(30,3)4/h10-11,20,24,26,28-30,32-34H,12-19,21-23,25H2,1-9H3,(H,47,49)(H,50,51)/t28?,29-,30+,32-,33+,34?,42-,43+,44+,45-/m0/s1
• InChIKey: GDYKEKSKXJVJLA-GUTBPXELSA-N
• XLogP: 8.73
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.02
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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 145344504) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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=C2C3CC[C@@H]4[C@@]5(C)CCC(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(CC(=O)NCc2cccnc2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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 GDYKEKSKXJVJLA-GUTBPXELSA-N. The full InChI is InChI=1S/C45H64N2O6/c1-26(2)36-31(48)22-45(23-35(49)47-25-27-11-10-20-46-24-27)19-18-43(8)28(37(36)45)12-13-33-42(7)16-15-34(41(5,6)32(42)14-17-44(33,43)9)53-39(52)30-21-29(38(50)51)40(30,3)4/h10-11,20,24,26,28-30,32-34H,12-19,21-23,25H2,1-9H3,(H,47,49)(H,50,51)/t28?,29-,30+,32-,33+,34?,42-,43+,44+,45-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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 729.02 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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 145344504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).