(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol

C21H34O3 — CID 125028227

IUPAC(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC3(CC[C@@H]1CC[C@H]1[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H34O3/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-7-10-21(13-20(14,17)2)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyQDULKIPGHAIXOR-FLIUJYPFSA-N
MW334.50 g/mol
LogP4.13
Rot. Bonds

About (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol

(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol (PubChem CID 125028227) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
PubChem CID125028227
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC3(CC[C@@H]1CC[C@H]1[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H34O3/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-7-10-21(13-20(14,17)2)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19-,20-/m0/s1
InChIKeyQDULKIPGHAIXOR-FLIUJYPFSA-N
XLogP4.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
CID 22841580
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(1S,5aS,9aS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isothiochromen-1-ol
CID 134882334
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol?
The IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol (CID 125028227) is (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol is C[C@]12CC3(CC[C@@H]1CC[C@H]1[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]12)OCCO3.
What is the InChIKey of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol?
The InChIKey is QDULKIPGHAIXOR-FLIUJYPFSA-N. The full InChI is InChI=1S/C21H34O3/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-7-10-21(13-20(14,17)2)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol?
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol has a molecular weight of 334.50 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 125028227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).