(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate

C31H56O2 — CID 13480074

IUPAC(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1CCC2C(CCC3CC(CCCCCCC)CCC32)C1
InChIInChI=1S/C31H56O2/c1-3-5-7-9-10-12-14-16-31(32)33-28-20-22-30-27(24-28)19-18-26-23-25(17-21-29(26)30)15-13-11-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyQMOXVXGIOFVLCQ-UHFFFAOYSA-N
MW460.79 g/mol
LogP9.64
Rot. Bonds15

About (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate

(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate (PubChem CID 13480074) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate.

Molecular Properties

Compound Name(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
PubChem CID13480074
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1CCC2C(CCC3CC(CCCCCCC)CCC32)C1
InChIInChI=1S/C31H56O2/c1-3-5-7-9-10-12-14-16-31(32)33-28-20-22-30-27(24-28)19-18-26-23-25(17-21-29(26)30)15-13-11-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyQMOXVXGIOFVLCQ-UHFFFAOYSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.64
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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Related Compounds

[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
CID 70506564
[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate
CID 70506865
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
cyclopropyl decanoate
CID 154321154
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302

Frequently Asked Questions

What is the IUPAC name of (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate?
The IUPAC name of (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate (CID 13480074) is (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate.
What is the SMILES notation for (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate?
The canonical SMILES for (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate is CCCCCCCCCC(=O)OC1CCC2C(CCC3CC(CCCCCCC)CCC32)C1.
What is the InChIKey of (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate?
The InChIKey is QMOXVXGIOFVLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-3-5-7-9-10-12-14-16-31(32)33-28-20-22-30-27(24-28)19-18-26-23-25(17-21-29(26)30)15-13-11-8-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate?
(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate has a molecular weight of 460.79 g/mol, XLogP of 9.64, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate is sourced from PubChem (CID 13480074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).