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

C29H48F2O3 — CID 169089509

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)(F)F)C
InChIInChI=1S/C29H48F2O3/c1-18(8-7-13-26(3,4)33)22-9-10-23-25-24(12-15-28(22,23)6)27(5)14-11-21(34-19(2)32)16-20(27)17-29(25,30)31/h18,20-25,33H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
InChIKeyUHOZZZFSWYVTHZ-JCONBEPCSA-N
MW482.70 g/mol
LogP8.10
Rot. Bonds7

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

[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169089509) has the molecular formula C29H48F2O3 and a molecular weight of 482.70 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169089509
Molecular FormulaC29H48F2O3
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)(F)F)C
InChIInChI=1S/C29H48F2O3/c1-18(8-7-13-26(3,4)33)22-9-10-23-25-24(12-15-28(22,23)6)27(5)14-11-21(34-19(2)32)16-20(27)17-29(25,30)31/h18,20-25,33H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
InChIKeyUHOZZZFSWYVTHZ-JCONBEPCSA-N
XLogP8.10
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity766

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3beta,5beta,9beta)-3-(Acetyloxy)cholan-24-Oic Acid
CID 7203539
[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-6-hydroperoxy-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 50908450
CID 86305219
CID 86305219
Stigmastanol acetate
CID 13988628
(3beta,5beta,9beta)-3-(Propanoyloxy)cholan-24-Oic Acid
CID 25102848
3 alpha-Hydroxy-7 alpha-fluoro-5 beta-cholan-24-oic a
CID 44457471
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101995091
[(3S,5S,8S,9R,10S,11S,13S,14S,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44512678
CID 145177933
CID 145177933
Ethyl lithocholate
CID 6454126
5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, diacetate
CID 10412717
[(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl] acetate
CID 21582905

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 169089509) is [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)(F)F)C.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UHOZZZFSWYVTHZ-JCONBEPCSA-N. The full InChI is InChI=1S/C29H48F2O3/c1-18(8-7-13-26(3,4)33)22-9-10-23-25-24(12-15-28(22,23)6)27(5)14-11-21(34-19(2)32)16-20(27)17-29(25,30)31/h18,20-25,33H,7-17H2,1-6H3/t18-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 482.70 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169089509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).