cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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

C50H78N4O6 — CID 130199408

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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 130199408) has the molecular formula C50H78N4O6 and a molecular weight of 831.20 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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: 130199408
• Molecular Formula: C50H78N4O6
• Molecular Weight: 831.20 g/mol
• Exact Mass: 830.59
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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(CC(=O)N(CCN(C)C)Cc2cc(C(C)C)n[nH]2)CC1=O
• InChI: InChI=1S/C50H78N4O6/c1-29(2)35-24-31(51-52-35)28-54(23-22-53(12)13)40(56)27-50-21-20-48(10)32(42(50)41(30(3)4)36(55)26-50)14-15-38-47(9)18-17-39(46(7,8)37(47)16-19-49(38,48)11)60-44(59)34-25-33(43(57)58)45(34,5)6/h24,29-30,32-34,37-39H,14-23,25-28H2,1-13H3,(H,51,52)(H,57,58)/t32-,33+,34-,37+,38-,39+,47+,48-,49-,50+/m1/s1
• InChIKey: LTHQNWZMIQUMRR-CSENXJLSSA-N
• XLogP: 9.45
• TPSA: 132.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.20
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
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)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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 130199408) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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(CC(=O)N(CCN(C)C)Cc2cc(C(C)C)n[nH]2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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 LTHQNWZMIQUMRR-CSENXJLSSA-N. The full InChI is InChI=1S/C50H78N4O6/c1-29(2)35-24-31(51-52-35)28-54(23-22-53(12)13)40(56)27-50-21-20-48(10)32(42(50)41(30(3)4)36(55)26-50)14-15-38-47(9)18-17-39(46(7,8)37(47)16-19-49(38,48)11)60-44(59)34-25-33(43(57)58)45(34,5)6/h24,29-30,32-34,37-39H,14-23,25-28H2,1-13H3,(H,51,52)(H,57,58)/t32-,33+,34-,37+,38-,39+,47+,48-,49-,50+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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 831.20 g/mol, XLogP of 9.45, 12 rotatable bonds, 2 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)-3a-[2-[2-(dimethylamino)ethyl-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]amino]-2-oxoethyl]-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 130199408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).