(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C28H46F2O4 — CID 10435452

IUPAC(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCOCO[C@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)C(C)C
InChIInChI=1S/C28H46F2O4/c1-16(2)28(29,30)25(34-15-33-6)17(3)20-7-8-21-19-14-24(32)23-13-18(31)9-11-27(23,5)22(19)10-12-26(20,21)4/h16-23,25,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23+,25+,26+,27+/m0/s1
InChIKeyUXQMJHNJESNKMT-XWOLJXJVSA-N
MW484.67 g/mol
LogP6.10
Rot. Bonds7

About (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 10435452) has the molecular formula C28H46F2O4 and a molecular weight of 484.67 g/mol. Its IUPAC name is (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID10435452
Molecular FormulaC28H46F2O4
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCOCO[C@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)C(C)C
InChIInChI=1S/C28H46F2O4/c1-16(2)28(29,30)25(34-15-33-6)17(3)20-7-8-21-19-14-24(32)23-13-18(31)9-11-27(23,5)22(19)10-12-26(20,21)4/h16-23,25,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23+,25+,26+,27+/m0/s1
InChIKeyUXQMJHNJESNKMT-XWOLJXJVSA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

3-hydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73192361
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 162934047
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 154497556
(3R,5S,8S,9S,10R,13R,14S,17R)-17-(5,5-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333846
methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 154495998
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10472702
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 10435452) is (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is COCO[C@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)C(C)C.
What is the InChIKey of (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is UXQMJHNJESNKMT-XWOLJXJVSA-N. The full InChI is InChI=1S/C28H46F2O4/c1-16(2)28(29,30)25(34-15-33-6)17(3)20-7-8-21-19-14-24(32)23-13-18(31)9-11-27(23,5)22(19)10-12-26(20,21)4/h16-23,25,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23+,25+,26+,27+/m0/s1.
What are the key properties of (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 484.67 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4,4-difluoro-3-(methoxymethoxy)-5-methylhexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10435452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).