(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C34H52O6 — CID 144917837

About (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 144917837) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 144917837
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CC1(C)C2CC[C@]3(C)C(CCC4C5C(C6(COC(=O)C7CC7)CO6)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@H]1O
• InChI: InChI=1S/C34H52O6/c1-29(2)23-11-14-32(5)24(30(23,3)13-12-25(29)35)9-8-21-26-22(34(19-40-34)18-39-27(36)20-6-7-20)10-15-33(26,28(37)38)17-16-31(21,32)4/h20-26,35H,6-19H2,1-5H3,(H,37,38)/t21?,22?,23?,24?,25-,26?,30+,31-,32-,33+,34?/m1/s1
• InChIKey: ATZNZMSPXDEBJY-LODQNLTBSA-N
• XLogP: 6.24
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 144917837) is (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC1(C)C2CC[C@]3(C)C(CCC4C5C(C6(COC(=O)C7CC7)CO6)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@H]1O.

What is the InChIKey of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is ATZNZMSPXDEBJY-LODQNLTBSA-N. The full InChI is InChI=1S/C34H52O6/c1-29(2)23-11-14-32(5)24(30(23,3)13-12-25(29)35)9-8-21-26-22(34(19-40-34)18-39-27(36)20-6-7-20)10-15-33(26,28(37)38)17-16-31(21,32)4/h20-26,35H,6-19H2,1-5H3,(H,37,38)/t21?,22?,23?,24?,25-,26?,30+,31-,32-,33+,34?/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 556.78 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 144917837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).