(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C40H61NO5 — CID 137451475

About (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 137451475) has the molecular formula C40H61NO5 and a molecular weight of 635.93 g/mol. Its IUPAC name is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137451475
• Molecular Formula: C40H61NO5
• Molecular Weight: 635.93 g/mol
• Exact Mass: 635.45
• IUPAC Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@H](O)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H61NO5/c1-24(2)26-13-20-40(41-23-29(42)33(43)44)22-21-38(7)28(32(26)40)9-10-31-37(6)18-14-27(25-11-16-36(5,17-12-25)34(45)46)35(3,4)30(37)15-19-39(31,38)8/h11,14,26,28-32,41-42H,1,9-10,12-13,15-23H2,2-8H3,(H,43,44)(H,45,46)/t26-,28+,29-,30-,31+,32+,36-,37-,38+,39+,40-/m0/s1
• InChIKey: LSZHRKDHVBUQGW-UYKOODLSSA-N
• XLogP: 8.17
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.93
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
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)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 137451475) is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NC[C@H](O)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](C)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is LSZHRKDHVBUQGW-UYKOODLSSA-N. The full InChI is InChI=1S/C40H61NO5/c1-24(2)26-13-20-40(41-23-29(42)33(43)44)22-21-38(7)28(32(26)40)9-10-31-37(6)18-14-27(25-11-16-36(5,17-12-25)34(45)46)35(3,4)30(37)15-19-39(31,38)8/h11,14,26,28-32,41-42H,1,9-10,12-13,15-23H2,2-8H3,(H,43,44)(H,45,46)/t26-,28+,29-,30-,31+,32+,36-,37-,38+,39+,40-/m0/s1.

What are the key properties of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 635.93 g/mol, XLogP of 8.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137451475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).