(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C26H40O4 — CID 70467189

IUPAC(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@H]1CC2(C[C@@H]3CC[C@@H]4[C@H](CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#CCCO)[C@]31C)OCCO2
InChIInChI=1S/C26H40O4/c1-18-16-26(29-14-15-30-26)17-19-6-7-20-21-9-12-25(28,10-4-5-13-27)23(21,2)11-8-22(20)24(18,19)3/h18-22,27-28H,5-9,11-17H2,1-3H3/t18-,19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyZVHIEMQBOZYHRC-PRQSBNOCSA-N
MW416.60 g/mol
LogP4.14
Rot. Bonds1

About (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 70467189) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID70467189
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESC[C@H]1CC2(C[C@@H]3CC[C@@H]4[C@H](CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#CCCO)[C@]31C)OCCO2
InChIInChI=1S/C26H40O4/c1-18-16-26(29-14-15-30-26)17-19-6-7-20-21-9-12-25(28,10-4-5-13-27)23(21,2)11-8-22(20)24(18,19)3/h18-22,27-28H,5-9,11-17H2,1-3H3/t18-,19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyZVHIEMQBOZYHRC-PRQSBNOCSA-N
XLogP4.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

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Related Compounds

(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 124916693
CID 144797601
CID 144797601
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11315355
CID 142612930
CID 142612930
CID 134237730
CID 134237730
(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
CID 88606147
[(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70624858
(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566153
(5R,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566152
(5S,8S,9R,10S,13S,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124768831
(3'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3'-prop-2-enylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11349337
17-(2-chloroethynyl)-17-hydroxy-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5105189

Frequently Asked Questions

What is the IUPAC name of (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 70467189) is (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is C[C@H]1CC2(C[C@@H]3CC[C@@H]4[C@H](CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#CCCO)[C@]31C)OCCO2.
What is the InChIKey of (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is ZVHIEMQBOZYHRC-PRQSBNOCSA-N. The full InChI is InChI=1S/C26H40O4/c1-18-16-26(29-14-15-30-26)17-19-6-7-20-21-9-12-25(28,10-4-5-13-27)23(21,2)11-8-22(20)24(18,19)3/h18-22,27-28H,5-9,11-17H2,1-3H3/t18-,19-,20-,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 416.60 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'S,8'R,9'S,10'S,13'S,14'S,17'S)-17'-(4-hydroxybut-1-ynyl)-1',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 70467189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).