(13R,17R)-17-(3,3-difluoro-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

C25H40F2O2 — CID 144728651

IUPAC(13R,17R)-17-(3,3-difluoro-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
SMILESCC12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCC(F)(F)C(C)(C)O
InChIInChI=1S/C25H40F2O2/c1-22(2,29)25(26,27)14-9-16-6-8-20-19-7-5-17-15-18(28)10-12-24(17,4)21(19)11-13-23(16,20)3/h5,16,18-21,28-29H,6-15H2,1-4H3/t16-,18?,19?,20?,21?,23-,24?/m1/s1
InChIKeyYRLSVLVKAMSYSM-JPWMBQPQSA-N
MW410.59 g/mol
LogP6.11
Rot. Bonds4

About (13R,17R)-17-(3,3-difluoro-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

(13R,17R)-17-(3,3-difluoro-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 (PubChem CID 144728651) has the molecular formula C25H40F2O2 and a molecular weight of 410.59 g/mol. Its IUPAC name is (13R,17R)-17-(3,3-difluoro-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.

Molecular Properties

Compound Name(13R,17R)-17-(3,3-difluoro-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
PubChem CID144728651
Molecular FormulaC25H40F2O2
Molecular Weight410.59 g/mol
Exact Mass410.30
IUPAC Name(13R,17R)-17-(3,3-difluoro-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
SMILESCC12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCC(F)(F)C(C)(C)O
InChIInChI=1S/C25H40F2O2/c1-22(2,29)25(26,27)14-9-16-6-8-20-19-7-5-17-15-18(28)10-12-24(17,4)21(19)11-13-23(16,20)3/h5,16,18-21,28-29H,6-15H2,1-4H3/t16-,18?,19?,20?,21?,23-,24?/m1/s1
InChIKeyYRLSVLVKAMSYSM-JPWMBQPQSA-N
XLogP6.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (13R,17R)-17-(3,3-difluoro-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 with MolForge

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Related Compounds

(14S)-17-(3,3-difluoro-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 144728818
(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
(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-(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
(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728545
ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939522
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098793
CID 145398696
CID 145398696
(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939429
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
10,13-dimethyl-17-(5,5,5-trifluoro-4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168938901

Frequently Asked Questions

What is the IUPAC name of (13R,17R)-17-(3,3-difluoro-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?
The IUPAC name of (13R,17R)-17-(3,3-difluoro-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 144728651) is (13R,17R)-17-(3,3-difluoro-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.
What is the SMILES notation for (13R,17R)-17-(3,3-difluoro-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?
The canonical SMILES for (13R,17R)-17-(3,3-difluoro-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 is CC12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCC(F)(F)C(C)(C)O.
What is the InChIKey of (13R,17R)-17-(3,3-difluoro-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?
The InChIKey is YRLSVLVKAMSYSM-JPWMBQPQSA-N. The full InChI is InChI=1S/C25H40F2O2/c1-22(2,29)25(26,27)14-9-16-6-8-20-19-7-5-17-15-18(28)10-12-24(17,4)21(19)11-13-23(16,20)3/h5,16,18-21,28-29H,6-15H2,1-4H3/t16-,18?,19?,20?,21?,23-,24?/m1/s1.
What are the key properties of (13R,17R)-17-(3,3-difluoro-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?
(13R,17R)-17-(3,3-difluoro-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 has a molecular weight of 410.59 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R)-17-(3,3-difluoro-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 is sourced from PubChem (CID 144728651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).