(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C43H63NO4 — CID 90314748

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 90314748) has the molecular formula C43H63NO4 and a molecular weight of 657.98 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 90314748
• Molecular Formula: C43H63NO4
• Molecular Weight: 657.98 g/mol
• Exact Mass: 657.48
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(CN(C)C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H63NO4/c1-27(26-44(10)11)30-18-23-43(37(46)47)25-24-41(8)32(35(30)43)16-17-34-40(7)21-19-31(39(5,6)33(40)20-22-42(34,41)9)28-12-14-29(15-13-28)36(45)48-38(2,3)4/h12-15,19,30,32-35H,1,16-18,20-26H2,2-11H3,(H,46,47)/t30-,32+,33-,34+,35+,40-,41+,42+,43-/m0/s1
• InChIKey: DASNGABGMOOOIS-QGBKNNODSA-N
• XLogP: 9.92
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.98
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 90314748) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(CN(C)C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is DASNGABGMOOOIS-QGBKNNODSA-N. The full InChI is InChI=1S/C43H63NO4/c1-27(26-44(10)11)30-18-23-43(37(46)47)25-24-41(8)32(35(30)43)16-17-34-40(7)21-19-31(39(5,6)33(40)20-22-42(34,41)9)28-12-14-29(15-13-28)36(45)48-38(2,3)4/h12-15,19,30,32-35H,1,16-18,20-26H2,2-11H3,(H,46,47)/t30-,32+,33-,34+,35+,40-,41+,42+,43-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 657.98 g/mol, XLogP of 9.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 90314748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).