(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H46O2 — CID 145230644

IUPAC(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CC[C@@H]2CCCCC1CCOCC1
InChIInChI=1S/C28H46O2/c1-27-16-12-26-24(9-7-22-19-23(29)11-15-28(22,26)2)25(27)10-8-21(27)6-4-3-5-20-13-17-30-18-14-20/h7,20-21,23-26,29H,3-6,8-19H2,1-2H3/t21-,23-,24?,25?,26?,27?,28?/m0/s1
InChIKeyUXERDKZIEUESHA-PEDUCGSOSA-N
MW414.67 g/mol
LogP6.91
Rot. Bonds5

About (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230644) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID145230644
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CC[C@@H]2CCCCC1CCOCC1
InChIInChI=1S/C28H46O2/c1-27-16-12-26-24(9-7-22-19-23(29)11-15-28(22,26)2)25(27)10-8-21(27)6-4-3-5-20-13-17-30-18-14-20/h7,20-21,23-26,29H,3-6,8-19H2,1-2H3/t21-,23-,24?,25?,26?,27?,28?/m0/s1
InChIKeyUXERDKZIEUESHA-PEDUCGSOSA-N
XLogP6.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13R,17S)-17-(4-cyclobutylbutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168939525
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230500
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939557
(3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230521
(17S)-17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170886
ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230534

Frequently Asked Questions

What is the IUPAC name of (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230644) is (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CC[C@@H]2CCCCC1CCOCC1.
What is the InChIKey of (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is UXERDKZIEUESHA-PEDUCGSOSA-N. The full InChI is InChI=1S/C28H46O2/c1-27-16-12-26-24(9-7-22-19-23(29)11-15-28(22,26)2)25(27)10-8-21(27)6-4-3-5-20-13-17-30-18-14-20/h7,20-21,23-26,29H,3-6,8-19H2,1-2H3/t21-,23-,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.67 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).