(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C28H52O — CID 57292233

IUPAC(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCCCO[C@@H]1CCC2C(CCC3C[C@H](CCCCCCC)CCC32)C1
InChIInChI=1S/C28H52O/c1-3-5-7-9-11-13-23-14-18-27-24(21-23)15-16-25-22-26(17-19-28(25)27)29-20-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/t23-,24?,25?,26-,27?,28?/m1/s1
InChIKeyULFBGEBEJSYCJJ-RERFVAEJSA-N
MW404.72 g/mol
LogP8.95
Rot. Bonds13

About (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 57292233) has the molecular formula C28H52O and a molecular weight of 404.72 g/mol. Its IUPAC name is (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID57292233
Molecular FormulaC28H52O
Molecular Weight404.72 g/mol
Exact Mass404.40
IUPAC Name(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCCCO[C@@H]1CCC2C(CCC3C[C@H](CCCCCCC)CCC32)C1
InChIInChI=1S/C28H52O/c1-3-5-7-9-11-13-23-14-18-27-24(21-23)15-16-25-22-26(17-19-28(25)27)29-20-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/t23-,24?,25?,26-,27?,28?/m1/s1
InChIKeyULFBGEBEJSYCJJ-RERFVAEJSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70506704
(2R,7R)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57303967
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
(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
1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
CID 70406034
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 57292233) is (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCCCCCO[C@@H]1CCC2C(CCC3C[C@H](CCCCCCC)CCC32)C1.
What is the InChIKey of (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is ULFBGEBEJSYCJJ-RERFVAEJSA-N. The full InChI is InChI=1S/C28H52O/c1-3-5-7-9-11-13-23-14-18-27-24(21-23)15-16-25-22-26(17-19-28(25)27)29-20-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/t23-,24?,25?,26-,27?,28?/m1/s1.
What are the key properties of (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 404.72 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 57292233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).