(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C24H42O — CID 171643133

IUPAC(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CCC2C(CCC3C2CC[C@]2(C)C(CCCOC)CCC32)C1
InChIInChI=1S/C24H42O/c1-4-17-7-10-20-18(16-17)8-11-22-21(20)13-14-24(2)19(6-5-15-25-3)9-12-23(22)24/h17-23H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24+/m0/s1
InChIKeyFQMRFUJWWBQYME-JCTMEFFISA-N
MW346.60 g/mol
LogP6.71
Rot. Bonds5

About (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 171643133) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID171643133
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESCC[C@H]1CCC2C(CCC3C2CC[C@]2(C)C(CCCOC)CCC32)C1
InChIInChI=1S/C24H42O/c1-4-17-7-10-20-18(16-17)8-11-22-21(20)13-14-24(2)19(6-5-15-25-3)9-12-23(22)24/h17-23H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24+/m0/s1
InChIKeyFQMRFUJWWBQYME-JCTMEFFISA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642775
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
(5R,8R,10S,13R)-17-(3-methoxypropyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171643150
7-(2-fluoroethyl)-3-(3-methoxypropyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 171642758
(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163574002
17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
CID 155752709
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
(3S,13R,17S)-3,13-dimethyl-17-(5-methylhexyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939471

Frequently Asked Questions

What is the IUPAC name of (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 171643133) is (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is CC[C@H]1CCC2C(CCC3C2CC[C@]2(C)C(CCCOC)CCC32)C1.
What is the InChIKey of (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is FQMRFUJWWBQYME-JCTMEFFISA-N. The full InChI is InChI=1S/C24H42O/c1-4-17-7-10-20-18(16-17)8-11-22-21(20)13-14-24(2)19(6-5-15-25-3)9-12-23(22)24/h17-23H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22?,23?,24+/m0/s1.
What are the key properties of (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 346.60 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 171643133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).