(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol

C22H30O3 — CID 88617026

IUPAC(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CCOO5)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-3-22(23)11-8-19-18-5-4-15-14-21(12-13-24-25-21)10-7-16(15)17(18)6-9-20(19,22)2/h1,4,16-19,23H,5-14H2,2H3/t16-,17+,18+,19-,20-,21?,22-/m0/s1
InChIKeyYTLRCHMROVSVNU-RZUJWMQMSA-N
MW342.48 g/mol
LogP4.01
Rot. Bonds

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

(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol (PubChem CID 88617026) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
PubChem CID88617026
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CCOO5)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-3-22(23)11-8-19-18-5-4-15-14-21(12-13-24-25-21)10-7-16(15)17(18)6-9-20(19,22)2/h1,4,16-19,23H,5-14H2,2H3/t16-,17+,18+,19-,20-,21?,22-/m0/s1
InChIKeyYTLRCHMROVSVNU-RZUJWMQMSA-N
XLogP4.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(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
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 118442863
(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 12992429
2-[(8R,9S,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
CID 11868782
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol (CID 88617026) is (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC5(CCOO5)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The InChIKey is YTLRCHMROVSVNU-RZUJWMQMSA-N. The full InChI is InChI=1S/C22H30O3/c1-3-22(23)11-8-19-18-5-4-15-14-21(12-13-24-25-21)10-7-16(15)17(18)6-9-20(19,22)2/h1,4,16-19,23H,5-14H2,2H3/t16-,17+,18+,19-,20-,21?,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol has a molecular weight of 342.48 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol is sourced from PubChem (CID 88617026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).