(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one

C35H62O — CID 162998459

IUPAC(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one
SMILESC=C(CC/C=C(/C)CCC[C@@H](C)CCC(=O)[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C35H62O/c1-27(2)13-9-14-28(3)18-12-20-33(8)35(36)26-23-30(5)16-10-15-29(4)17-11-19-32(7)34-24-21-31(6)22-25-34/h17,21,27-28,30,33-34H,7,9-16,18-20,22-26H2,1-6,8H3/b29-17-/t28-,30+,33+,34-/m0/s1
InChIKeyBXWWQVYVQNHUMW-SFPLTXBGSA-N
MW498.88 g/mol
LogP11.44
Rot. Bonds20

About (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one

(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one (PubChem CID 162998459) has the molecular formula C35H62O and a molecular weight of 498.88 g/mol. Its IUPAC name is (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one.

Molecular Properties

Compound Name(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one
PubChem CID162998459
Molecular FormulaC35H62O
Molecular Weight498.88 g/mol
Exact Mass498.48
IUPAC Name(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one
SMILESC=C(CC/C=C(/C)CCC[C@@H](C)CCC(=O)[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C35H62O/c1-27(2)13-9-14-28(3)18-12-20-33(8)35(36)26-23-30(5)16-10-15-29(4)17-11-19-32(7)34-24-21-31(6)22-25-34/h17,21,27-28,30,33-34H,7,9-16,18-20,22-26H2,1-6,8H3/b29-17-/t28-,30+,33+,34-/m0/s1
InChIKeyBXWWQVYVQNHUMW-SFPLTXBGSA-N
XLogP11.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one?
The IUPAC name of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one (CID 162998459) is (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one.
What is the SMILES notation for (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one?
The canonical SMILES for (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one is C=C(CC/C=C(/C)CCC[C@@H](C)CCC(=O)[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]1CC=C(C)CC1.
What is the InChIKey of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one?
The InChIKey is BXWWQVYVQNHUMW-SFPLTXBGSA-N. The full InChI is InChI=1S/C35H62O/c1-27(2)13-9-14-28(3)18-12-20-33(8)35(36)26-23-30(5)16-10-15-29(4)17-11-19-32(7)34-24-21-31(6)22-25-34/h17,21,27-28,30,33-34H,7,9-16,18-20,22-26H2,1-6,8H3/b29-17-/t28-,30+,33+,34-/m0/s1.
What are the key properties of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one?
(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one has a molecular weight of 498.88 g/mol, XLogP of 11.44, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one is sourced from PubChem (CID 162998459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).