(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C21H38O — CID 70506704

IUPAC(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCO[C@H]1CCC2C(CCC3C[C@@H](CC)CCC32)C1
InChIInChI=1S/C21H38O/c1-3-5-6-13-22-19-10-12-21-18(15-19)9-8-17-14-16(4-2)7-11-20(17)21/h16-21H,3-15H2,1-2H3/t16-,17?,18?,19-,20?,21?/m0/s1
InChIKeyQRTPAHITNQJYCY-GIZRJKBDSA-N
MW306.53 g/mol
LogP6.21
Rot. Bonds6

About (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 70506704) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID70506704
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCO[C@H]1CCC2C(CCC3C[C@@H](CC)CCC32)C1
InChIInChI=1S/C21H38O/c1-3-5-6-13-22-19-10-12-21-18(15-19)9-8-17-14-16(4-2)7-11-20(17)21/h16-21H,3-15H2,1-2H3/t16-,17?,18?,19-,20?,21?/m0/s1
InChIKeyQRTPAHITNQJYCY-GIZRJKBDSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.21
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-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57303967
(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-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-ethyl-4-hexoxycyclohexane
CID 142019346
heptoxycyclopropane
CID 54099544
3-hexoxycyclopentan-1-amine
CID 79464533
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
CID 70406034

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 70506704) is (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCCCO[C@H]1CCC2C(CCC3C[C@@H](CC)CCC32)C1.
What is the InChIKey of (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is QRTPAHITNQJYCY-GIZRJKBDSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-6-13-22-19-10-12-21-18(15-19)9-8-17-14-16(4-2)7-11-20(17)21/h16-21H,3-15H2,1-2H3/t16-,17?,18?,19-,20?,21?/m0/s1.
What are the key properties of (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 306.53 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 70506704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).