(E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid

C43H61NO4 — CID 163952917

About (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid

(E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid (PubChem CID 163952917) has the molecular formula C43H61NO4 and a molecular weight of 655.96 g/mol. Its IUPAC name is (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid
• PubChem CID: 163952917
• Molecular Formula: C43H61NO4
• Molecular Weight: 655.96 g/mol
• Exact Mass: 655.46
• IUPAC Name: (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(/C=C/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@@]12N
• InChI: InChI=1S/C43H61NO4/c1-27(2)30-18-23-42(24-20-35(45)46)26-25-41(10)34(43(30,42)44)16-15-33-39(8)21-17-31(38(6,7)32(39)19-22-40(33,41)9)28-11-13-29(14-12-28)36(47)48-37(3,4)5/h11-14,17,20,24,30,32-34H,1,15-16,18-19,21-23,25-26,44H2,2-10H3,(H,45,46)/b24-20+/t30-,32-,33+,34-,39-,40+,41+,42-,43-/m0/s1
• InChIKey: SAWVSOYNLFURNX-TUJPVDQSSA-N
• XLogP: 10.01
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.96
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid (CID 163952917) is (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid is C=C(C)[C@@H]1CC[C@]2(/C=C/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@@]12N.

What is the InChIKey of (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid?

The InChIKey is SAWVSOYNLFURNX-TUJPVDQSSA-N. The full InChI is InChI=1S/C43H61NO4/c1-27(2)30-18-23-42(24-20-35(45)46)26-25-41(10)34(43(30,42)44)16-15-33-39(8)21-17-31(38(6,7)32(39)19-22-40(33,41)9)28-11-13-29(14-12-28)36(47)48-37(3,4)5/h11-14,17,20,24,30,32-34H,1,15-16,18-19,21-23,25-26,44H2,2-10H3,(H,45,46)/b24-20+/t30-,32-,33+,34-,39-,40+,41+,42-,43-/m0/s1.

What are the key properties of (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid?

(E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid has a molecular weight of 655.96 g/mol, XLogP of 10.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1S,3aR,5aR,5bR,7aR,11aS,11bR,13aS,13bS)-13b-amino-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]prop-2-enoic acid is sourced from PubChem (CID 163952917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).