(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

C21H29FO3 — CID 87751568

IUPAC(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H29FO3/c1-4-21(25)10-6-13-17-12(5-9-20(13,21)3)19(2)8-7-15(23)18(22)14(19)11-16(17)24/h1,11-13,15-18,23-25H,5-10H2,2-3H3/t12-,13-,15+,16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyTZELVPUDHYUKBR-ISRDGXDJSA-N
MW348.46 g/mol
LogP2.59
Rot. Bonds

About (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 87751568) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID87751568
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H29FO3/c1-4-21(25)10-6-13-17-12(5-9-20(13,21)3)19(2)8-7-15(23)18(22)14(19)11-16(17)24/h1,11-13,15-18,23-25H,5-10H2,2-3H3/t12-,13-,15+,16-,17+,18+,19+,20-,21-/m0/s1
InChIKeyTZELVPUDHYUKBR-ISRDGXDJSA-N
XLogP2.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,7,17-tetrol
CID 87752129
(3S,7R,8S,9S,10R,11R,13S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,11,17-tetrol
CID 58595787
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(8R,9R,10R,13S,14S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250536
[(3S,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-7,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87753000
(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301
(8R,9R,10R,13S,14S)-17-ethynyl-3,7,17-trihydroxy-10,13-dimethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 91426075
(8R,9R,10S,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,17-diol
CID 88661008
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87751914
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246

Frequently Asked Questions

What is the IUPAC name of (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (CID 87751568) is (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4[C@@H](F)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is TZELVPUDHYUKBR-ISRDGXDJSA-N. The full InChI is InChI=1S/C21H29FO3/c1-4-21(25)10-6-13-17-12(5-9-20(13,21)3)19(2)8-7-15(23)18(22)14(19)11-16(17)24/h1,11-13,15-18,23-25H,5-10H2,2-3H3/t12-,13-,15+,16-,17+,18+,19+,20-,21-/m0/s1.
What are the key properties of (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
(3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 348.46 g/mol, XLogP of 2.59, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 87751568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).