(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate

C36H60O2 — CID 162972500

IUPAC(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
InChIInChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3
InChIKeyNUXOECWZEZNHAV-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.84
Rot. Bonds17

About (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate

(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate (PubChem CID 162972500) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
PubChem CID162972500
Molecular FormulaC36H60O2
Molecular Weight524.87 g/mol
Exact Mass524.46
IUPAC Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
InChIInChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3
InChIKeyNUXOECWZEZNHAV-UHFFFAOYSA-N
XLogP10.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate?
The IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate (CID 162972500) is (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate.
What is the SMILES notation for (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate?
The canonical SMILES for (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.
What is the InChIKey of (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate?
The InChIKey is NUXOECWZEZNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3.
What are the key properties of (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate?
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate has a molecular weight of 524.87 g/mol, XLogP of 10.84, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate is sourced from PubChem (CID 162972500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).