formaldehyde;(9-hydroxy-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 3-hydroxybenzoate

C38H56O5 — CID 160561949

About formaldehyde;(9-hydroxy-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 3-hydroxybenzoate

formaldehyde;(9-hydroxy-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 3-hydroxybenzoate (PubChem CID 160561949) has the molecular formula C38H56O5 and a molecular weight of 592.86 g/mol. Its IUPAC name is formaldehyde;(9-hydroxy-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 3-hydroxybenzoate.

Molecular Properties

• Compound Name: formaldehyde;(9-hydroxy-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 3-hydroxybenzoate
• PubChem CID: 160561949
• Molecular Formula: C38H56O5
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.41
• IUPAC Name: formaldehyde;(9-hydroxy-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 3-hydroxybenzoate
• SMILES: C=C(C)C1CCC2(COC(=O)c3cccc(O)c3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.C=O
• InChI: InChI=1S/C37H54O4.CH2O/c1-23(2)26-13-18-37(22-41-32(40)24-9-8-10-25(38)21-24)20-19-35(6)27(31(26)37)11-12-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7;1-2/h8-10,21,26-31,38-39H,1,11-20,22H2,2-7H3;1H2
• InChIKey: QZKVRXZNAHDNFM-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
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 formaldehyde;(9-hydroxy-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 3-hydroxybenzoate?

The IUPAC name of formaldehyde;(9-hydroxy-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 3-hydroxybenzoate (CID 160561949) is formaldehyde;(9-hydroxy-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 3-hydroxybenzoate.

What is the SMILES notation for formaldehyde;(9-hydroxy-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 3-hydroxybenzoate?

The canonical SMILES for formaldehyde;(9-hydroxy-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 3-hydroxybenzoate is C=C(C)C1CCC2(COC(=O)c3cccc(O)c3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.C=O.

What is the InChIKey of formaldehyde;(9-hydroxy-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 3-hydroxybenzoate?

The InChIKey is QZKVRXZNAHDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O4.CH2O/c1-23(2)26-13-18-37(22-41-32(40)24-9-8-10-25(38)21-24)20-19-35(6)27(31(26)37)11-12-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7;1-2/h8-10,21,26-31,38-39H,1,11-20,22H2,2-7H3;1H2.

What are the key properties of formaldehyde;(9-hydroxy-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 3-hydroxybenzoate?

formaldehyde;(9-hydroxy-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 3-hydroxybenzoate has a molecular weight of 592.86 g/mol, XLogP of 8.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;(9-hydroxy-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 3-hydroxybenzoate is sourced from PubChem (CID 160561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).