(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride

C31H49ClO2 — CID 88885085

About (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride

(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride (PubChem CID 88885085) has the molecular formula C31H49ClO2 and a molecular weight of 489.18 g/mol. Its IUPAC name is (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride.

Molecular Properties

• Compound Name: (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride
• PubChem CID: 88885085
• Molecular Formula: C31H49ClO2
• Molecular Weight: 489.18 g/mol
• Exact Mass: 488.34
• IUPAC Name: (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride
• SMILES: C=C(C)[C@@H]1C[C@@H](C(=O)Cl)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21
• InChI: InChI=1S/C31H49ClO2/c1-18(2)20-17-21(27(32)33)19-11-15-30(6)22(26(19)20)9-10-24-29(5)14-13-25(34-8)28(3,4)23(29)12-16-31(24,30)7/h19-26H,1,9-17H2,2-8H3/t19?,20-,21+,22+,23-,24+,25-,26+,29-,30+,31+/m0/s1
• InChIKey: JYZQHUJHQVQKHZ-IHLSQUEBSA-N
• XLogP: 8.28
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.18
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride?

The IUPAC name of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride (CID 88885085) is (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride.

What is the SMILES notation for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride?

The canonical SMILES for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride is C=C(C)[C@@H]1C[C@@H](C(=O)Cl)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21.

What is the InChIKey of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride?

The InChIKey is JYZQHUJHQVQKHZ-IHLSQUEBSA-N. The full InChI is InChI=1S/C31H49ClO2/c1-18(2)20-17-21(27(32)33)19-11-15-30(6)22(26(19)20)9-10-24-29(5)14-13-25(34-8)28(3,4)23(29)12-16-31(24,30)7/h19-26H,1,9-17H2,2-8H3/t19?,20-,21+,22+,23-,24+,25-,26+,29-,30+,31+/m0/s1.

What are the key properties of (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride?

(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride has a molecular weight of 489.18 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carbonyl chloride is sourced from PubChem (CID 88885085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).