(9-formyloxy-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]chrysen-3a-yl)methyl formate

C32H50O4 — CID 4105118

About (9-formyloxy-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]chrysen-3a-yl)methyl formate

(9-formyloxy-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]chrysen-3a-yl)methyl formate (PubChem CID 4105118) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (9-formyloxy-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]chrysen-3a-yl)methyl formate.

Molecular Properties

• Compound Name: (9-formyloxy-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]chrysen-3a-yl)methyl formate
• PubChem CID: 4105118
• Molecular Formula: C32H50O4
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.37
• IUPAC Name: (9-formyloxy-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]chrysen-3a-yl)methyl formate
• SMILES: C=C(C)C1CCC2(COC=O)CCC3(C)C(CCC4C5(C)CCC(OC=O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C32H50O4/c1-21(2)22-10-15-32(18-35-19-33)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-20-34)28(3,4)24(29)11-14-31(25,30)7/h19-20,22-27H,1,8-18H2,2-7H3
• InChIKey: BCJRMIAGIXJFNK-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9-formyloxy-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]chrysen-3a-yl)methyl formate?

The IUPAC name of (9-formyloxy-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]chrysen-3a-yl)methyl formate (CID 4105118) is (9-formyloxy-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]chrysen-3a-yl)methyl formate.

What is the SMILES notation for (9-formyloxy-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]chrysen-3a-yl)methyl formate?

The canonical SMILES for (9-formyloxy-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]chrysen-3a-yl)methyl formate is C=C(C)C1CCC2(COC=O)CCC3(C)C(CCC4C5(C)CCC(OC=O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (9-formyloxy-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]chrysen-3a-yl)methyl formate?

The InChIKey is BCJRMIAGIXJFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-21(2)22-10-15-32(18-35-19-33)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-20-34)28(3,4)24(29)11-14-31(25,30)7/h19-20,22-27H,1,8-18H2,2-7H3.

What are the key properties of (9-formyloxy-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]chrysen-3a-yl)methyl formate?

(9-formyloxy-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]chrysen-3a-yl)methyl formate has a molecular weight of 498.75 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9-formyloxy-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]chrysen-3a-yl)methyl formate is sourced from PubChem (CID 4105118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).