(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C34H52O6 — CID 163093823

About (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 163093823) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 163093823
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C(=O)O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(C)=O
• InChI: InChI=1S/C34H52O6/c1-19(2)22-12-17-34(29(37)38)27(40-21(4)36)18-33(9)23(28(22)34)10-11-25-31(7)15-14-26(39-20(3)35)30(5,6)24(31)13-16-32(25,33)8/h22-28H,1,10-18H2,2-9H3,(H,37,38)/t22-,23+,24-,25+,26-,27-,28-,31-,32+,33+,34-/m0/s1
• InChIKey: SFKUEHZCBKPNEC-ZCGSHCRLSA-N
• XLogP: 7.20
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 163093823) is (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@@]2(C(=O)O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(C)=O.

What is the InChIKey of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 SFKUEHZCBKPNEC-ZCGSHCRLSA-N. The full InChI is InChI=1S/C34H52O6/c1-19(2)22-12-17-34(29(37)38)27(40-21(4)36)18-33(9)23(28(22)34)10-11-25-31(7)15-14-26(39-20(3)35)30(5,6)24(31)13-16-32(25,33)8/h22-28H,1,10-18H2,2-9H3,(H,37,38)/t22-,23+,24-,25+,26-,27-,28-,31-,32+,33+,34-/m0/s1.

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

(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4,9-diacetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 163093823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).