[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate

C24H42O2 — CID 70506865

IUPAC[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate
SMILESCCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCC)CCC32)C1
InChIInChI=1S/C24H42O2/c1-3-5-7-8-18-10-14-22-19(16-18)11-12-20-17-21(13-15-23(20)22)26-24(25)9-6-4-2/h18-23H,3-17H2,1-2H3/t18-,19?,20?,21-,22?,23?/m0/s1
InChIKeyGVZRULUIYDOSEF-UCNHFWRGSA-N
MW362.60 g/mol
LogP6.91
Rot. Bonds8

About [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate

[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate (PubChem CID 70506865) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate
PubChem CID70506865
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate
SMILESCCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCC)CCC32)C1
InChIInChI=1S/C24H42O2/c1-3-5-7-8-18-10-14-22-19(16-18)11-12-20-17-21(13-15-23(20)22)26-24(25)9-6-4-2/h18-23H,3-17H2,1-2H3/t18-,19?,20?,21-,22?,23?/m0/s1
InChIKeyGVZRULUIYDOSEF-UCNHFWRGSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate with MolForge

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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
(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
CID 13480074
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
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
(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
(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
cyclopropyl decanoate
CID 154321154
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022

Frequently Asked Questions

What is the IUPAC name of [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate?
The IUPAC name of [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate (CID 70506865) is [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate.
What is the SMILES notation for [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate?
The canonical SMILES for [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate is CCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCC)CCC32)C1.
What is the InChIKey of [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate?
The InChIKey is GVZRULUIYDOSEF-UCNHFWRGSA-N. The full InChI is InChI=1S/C24H42O2/c1-3-5-7-8-18-10-14-22-19(16-18)11-12-20-17-21(13-15-23(20)22)26-24(25)9-6-4-2/h18-23H,3-17H2,1-2H3/t18-,19?,20?,21-,22?,23?/m0/s1.
What are the key properties of [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate?
[(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate has a molecular weight of 362.60 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S)-7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] pentanoate is sourced from PubChem (CID 70506865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).