(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol

C26H44O4 — CID 154627034

IUPAC(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol
SMILESC[C@H](CCCO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C26H44O4/c1-17(5-4-12-27)19-6-7-20-23-21(8-9-25(19,20)3)24(2)10-11-26(29-13-14-30-26)16-18(24)15-22(23)28/h17-23,27-28H,4-16H2,1-3H3/t17-,18+,19-,20?,21?,22?,23?,24+,25-/m1/s1
InChIKeyJYOGZIRHJUTBOG-UKYCYIINSA-N
MW420.63 g/mol
LogP4.77
Rot. Bonds4

About (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol

(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol (PubChem CID 154627034) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol.

Molecular Properties

Compound Name(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol
PubChem CID154627034
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol
SMILESC[C@H](CCCO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C26H44O4/c1-17(5-4-12-27)19-6-7-20-23-21(8-9-25(19,20)3)24(2)10-11-26(29-13-14-30-26)16-18(24)15-22(23)28/h17-23,27-28H,4-16H2,1-3H3/t17-,18+,19-,20?,21?,22?,23?,24+,25-/m1/s1
InChIKeyJYOGZIRHJUTBOG-UKYCYIINSA-N
XLogP4.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol with MolForge

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Related Compounds

(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-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]-7-ol
CID 142092230
(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-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]-7-ol
CID 142092235
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-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-yl]pentan-1-ol
CID 11442660
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(2R,6R)-6-[(5S,7R)-7-benzoyloxy-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-yl]-2-methylheptanoic acid
CID 170071186
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-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-yl]-2-methylheptanoic acid
CID 169109552
(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid
CID 7173498
(5S,7R,10S,13R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 168842001
(3S,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 5284190
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566

Frequently Asked Questions

What is the IUPAC name of (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol?
The IUPAC name of (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol (CID 154627034) is (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol.
What is the SMILES notation for (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol?
The canonical SMILES for (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol is C[C@H](CCCO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5.
What is the InChIKey of (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol?
The InChIKey is JYOGZIRHJUTBOG-UKYCYIINSA-N. The full InChI is InChI=1S/C26H44O4/c1-17(5-4-12-27)19-6-7-20-23-21(8-9-25(19,20)3)24(2)10-11-26(29-13-14-30-26)16-18(24)15-22(23)28/h17-23,27-28H,4-16H2,1-3H3/t17-,18+,19-,20?,21?,22?,23?,24+,25-/m1/s1.
What are the key properties of (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol?
(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol has a molecular weight of 420.63 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-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]-7-ol is sourced from PubChem (CID 154627034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).