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

C30H54O2 — CID 70506564

IUPAC[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
SMILESCCCCCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCCCCC)CCC32)C1
InChIInChI=1S/C30H54O2/c1-3-5-7-9-11-12-14-24-16-20-28-25(22-24)17-18-26-23-27(19-21-29(26)28)32-30(31)15-13-10-8-6-4-2/h24-29H,3-23H2,1-2H3/t24-,25?,26?,27-,28?,29?/m0/s1
InChIKeyDHZTUVVABZDRJF-PYLXETOHSA-N
MW446.76 g/mol
LogP9.25
Rot. Bonds14

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

[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate (PubChem CID 70506564) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate.

Molecular Properties

Compound Name[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
PubChem CID70506564
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
SMILESCCCCCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCCCCC)CCC32)C1
InChIInChI=1S/C30H54O2/c1-3-5-7-9-11-12-14-24-16-20-28-25(22-24)17-18-26-23-27(19-21-29(26)28)32-30(31)15-13-10-8-6-4-2/h24-29H,3-23H2,1-2H3/t24-,25?,26?,27-,28?,29?/m0/s1
InChIKeyDHZTUVVABZDRJF-PYLXETOHSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 59.25
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-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate with MolForge

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Related Compounds

(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
CID 13480074
[(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 [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate?
The IUPAC name of [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate (CID 70506564) is [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate.
What is the SMILES notation for [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate?
The canonical SMILES for [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate is CCCCCCCC[C@H]1CCC2C(CCC3C[C@@H](OC(=O)CCCCCCC)CCC32)C1.
What is the InChIKey of [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate?
The InChIKey is DHZTUVVABZDRJF-PYLXETOHSA-N. The full InChI is InChI=1S/C30H54O2/c1-3-5-7-9-11-12-14-24-16-20-28-25(22-24)17-18-26-23-27(19-21-29(26)28)32-30(31)15-13-10-8-6-4-2/h24-29H,3-23H2,1-2H3/t24-,25?,26?,27-,28?,29?/m0/s1.
What are the key properties of [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate?
[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate has a molecular weight of 446.76 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate is sourced from PubChem (CID 70506564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).