(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol

C25H39NO6 — CID 172956160

IUPAC(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
SMILESCC1([C@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]32/C=N/O)OCCO6)OCCO1
InChIInChI=1S/C25H39NO6/c1-22-7-8-25(31-11-12-32-25)13-16(22)3-4-17-18-5-6-20(23(2)29-9-10-30-23)24(18,15-26-28)14-19(27)21(17)22/h15-21,27-28H,3-14H2,1-2H3/b26-15+/t16-,17+,18+,19+,20+,21+,22-,24-/m0/s1
InChIKeyOQYPQCQNRCWUEG-FSQXEXLHSA-N
MW449.59 g/mol
LogP3.56
Rot. Bonds2

About (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol

(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol (PubChem CID 172956160) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol.

Molecular Properties

Compound Name(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
PubChem CID172956160
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
SMILESCC1([C@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]32/C=N/O)OCCO6)OCCO1
InChIInChI=1S/C25H39NO6/c1-22-7-8-25(31-11-12-32-25)13-16(22)3-4-17-18-5-6-20(23(2)29-9-10-30-23)24(18,15-26-28)14-19(27)21(17)22/h15-21,27-28H,3-14H2,1-2H3/b26-15+/t16-,17+,18+,19+,20+,21+,22-,24-/m0/s1
InChIKeyOQYPQCQNRCWUEG-FSQXEXLHSA-N
XLogP3.56
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,8R,9R,10S,11S,13R,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
CID 124900484
(5R,8S,9S,10S,11S,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
CID 124898302
(5S,8R,9S,10S,11R,13S,14R,17R)-13-(hydroxymethyl)-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol
CID 11874458
(5R,8S,9S,10S,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 99574349
(5'S,8'R,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874451
(5'S,8'S,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874449
(5'R,8'S,9'S,10'S,13'S,14'R,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 124898977
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501
(1'S,2'R,5'R,6'S,9'R,14'S,15'S,16'R)-14'-methyl-2'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,11'-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecane]-18'-one
CID 124899139
(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'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22856060

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol?
The IUPAC name of (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol (CID 172956160) is (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol.
What is the SMILES notation for (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol?
The canonical SMILES for (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol is CC1([C@H]2CC[C@@H]3[C@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]32/C=N/O)OCCO6)OCCO1.
What is the InChIKey of (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol?
The InChIKey is OQYPQCQNRCWUEG-FSQXEXLHSA-N. The full InChI is InChI=1S/C25H39NO6/c1-22-7-8-25(31-11-12-32-25)13-16(22)3-4-17-18-5-6-20(23(2)29-9-10-30-23)24(18,15-26-28)14-19(27)21(17)22/h15-21,27-28H,3-14H2,1-2H3/b26-15+/t16-,17+,18+,19+,20+,21+,22-,24-/m0/s1.
What are the key properties of (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol?
(5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol has a molecular weight of 449.59 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,11R,13S,14R,17S)-13-[(E)-hydroxyiminomethyl]-10-methyl-17-(2-methyl-1,3-dioxolan-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]-11-ol is sourced from PubChem (CID 172956160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).