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

C23H36O3 — CID 118861255

IUPAC(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1[C@]2(C)CC[C@]2(C)C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C23H36O3/c1-19-8-7-17(24)15-16(19)5-6-18-20(19,2)9-11-22(4)21(18,3)10-12-23(22)25-13-14-26-23/h5,17-18,24H,6-15H2,1-4H3/t17-,18?,19-,20-,21-,22-/m0/s1
InChIKeyVHAXHNQPGAXZOF-KMPAEFALSA-N
MW360.54 g/mol
LogP4.83
Rot. Bonds

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

(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (PubChem CID 118861255) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.

Molecular Properties

Compound Name(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
PubChem CID118861255
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1[C@]2(C)CC[C@]2(C)C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C23H36O3/c1-19-8-7-17(24)15-16(19)5-6-18-20(19,2)9-11-22(4)21(18,3)10-12-23(22)25-13-14-26-23/h5,17-18,24H,6-15H2,1-4H3/t17-,18?,19-,20-,21-,22-/m0/s1
InChIKeyVHAXHNQPGAXZOF-KMPAEFALSA-N
XLogP4.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71129531
(3S,8R,9S,10R,13S,14S)-10-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 165367672
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906
actinium;(10R,13S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol;(10'R,13'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 157490658
(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 54042297
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The IUPAC name of (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (CID 118861255) is (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.
What is the SMILES notation for (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The canonical SMILES for (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is C[C@]12CC[C@H](O)CC1=CCC1[C@]2(C)CC[C@]2(C)C3(CC[C@@]12C)OCCO3.
What is the InChIKey of (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The InChIKey is VHAXHNQPGAXZOF-KMPAEFALSA-N. The full InChI is InChI=1S/C23H36O3/c1-19-8-7-17(24)15-16(19)5-6-18-20(19,2)9-11-22(4)21(18,3)10-12-23(22)25-13-14-26-23/h5,17-18,24H,6-15H2,1-4H3/t17-,18?,19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
(3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol has a molecular weight of 360.54 g/mol, XLogP of 4.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10S,13S,14S)-9,10,13,14-tetramethylspiro[1,2,3,4,7,8,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is sourced from PubChem (CID 118861255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).