cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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

C49H71N3O7 — CID 130199255

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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 130199255) has the molecular formula C49H71N3O7 and a molecular weight of 814.12 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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: 130199255
• Molecular Formula: C49H71N3O7
• Molecular Weight: 814.12 g/mol
• Exact Mass: 813.53
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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(CC(=O)NCC(C)(C)NC(=O)c2cccnc2)CC1=O
• InChI: InChI=1S/C49H71N3O7/c1-28(2)38-33(53)24-49(25-37(54)51-27-43(3,4)52-40(55)29-13-12-22-50-26-29)21-20-47(10)30(39(38)49)14-15-35-46(9)18-17-36(45(7,8)34(46)16-19-48(35,47)11)59-42(58)32-23-31(41(56)57)44(32,5)6/h12-13,22,26,28,30-32,34-36H,14-21,23-25,27H2,1-11H3,(H,51,54)(H,52,55)(H,56,57)/t30-,31+,32-,34+,35-,36+,46+,47-,48-,49+/m1/s1
• InChIKey: WMROMRUJSFSGDW-ZYCIFRPSSA-N
• XLogP: 8.74
• TPSA: 151.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.12
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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 130199255) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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(CC(=O)NCC(C)(C)NC(=O)c2cccnc2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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 WMROMRUJSFSGDW-ZYCIFRPSSA-N. The full InChI is InChI=1S/C49H71N3O7/c1-28(2)38-33(53)24-49(25-37(54)51-27-43(3,4)52-40(55)29-13-12-22-50-26-29)21-20-47(10)30(39(38)49)14-15-35-46(9)18-17-36(45(7,8)34(46)16-19-48(35,47)11)59-42(58)32-23-31(41(56)57)44(32,5)6/h12-13,22,26,28,30-32,34-36H,14-21,23-25,27H2,1-11H3,(H,51,54)(H,52,55)(H,56,57)/t30-,31+,32-,34+,35-,36+,46+,47-,48-,49+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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 814.12 g/mol, XLogP of 8.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[2-methyl-2-(pyridine-3-carbonylamino)propyl]amino]-2-oxoethyl]-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 130199255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).