17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol

C25H38O4 — CID 89097584

IUPAC17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2CCC2(C)C3CC3(CC3)C2(O)/C=C\CO)C1
InChIInChI=1S/C25H38O4/c1-22-10-7-19-18-8-11-24(28-2,29-3)15-17(18)5-6-20(19)21(22)16-23(12-13-23)25(22,27)9-4-14-26/h4,9,19-21,26-27H,5-8,10-16H2,1-3H3/b9-4-
InChIKeyFTZRGNZBRKMWST-WTKPLQERSA-N
MW402.58 g/mol
LogP4.36
Rot. Bonds4

About 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol

17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol (PubChem CID 89097584) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol.

Molecular Properties

Compound Name17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol
PubChem CID89097584
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol
SMILESCOC1(OC)CCC2=C(CCC3C2CCC2(C)C3CC3(CC3)C2(O)/C=C\CO)C1
InChIInChI=1S/C25H38O4/c1-22-10-7-19-18-8-11-24(28-2,29-3)15-17(18)5-6-20(19)21(22)16-23(12-13-23)25(22,27)9-4-14-26/h4,9,19-21,26-27H,5-8,10-16H2,1-3H3/b9-4-
InChIKeyFTZRGNZBRKMWST-WTKPLQERSA-N
XLogP4.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol with MolForge

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Related Compounds

(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 160841742
(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
CID 70992356
(13S)-3,3-dimethoxy-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 89007216
(13S)-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-one
CID 59617863
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
CID 70893519
(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-16-methylidene-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66867509
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
(8'S,9'S,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-16'-carbaldehyde
CID 90800799
CID 91005991
CID 91005991
(8R,9S,13S,14S,17R)-17-(1-methoxycyclohexyl)oxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572604
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271

Frequently Asked Questions

What is the IUPAC name of 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol?
The IUPAC name of 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol (CID 89097584) is 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol.
What is the SMILES notation for 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol?
The canonical SMILES for 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol is COC1(OC)CCC2=C(CCC3C2CCC2(C)C3CC3(CC3)C2(O)/C=C\CO)C1.
What is the InChIKey of 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol?
The InChIKey is FTZRGNZBRKMWST-WTKPLQERSA-N. The full InChI is InChI=1S/C25H38O4/c1-22-10-7-19-18-8-11-24(28-2,29-3)15-17(18)5-6-20(19)21(22)16-23(12-13-23)25(22,27)9-4-14-26/h4,9,19-21,26-27H,5-8,10-16H2,1-3H3/b9-4-.
What are the key properties of 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol?
17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol has a molecular weight of 402.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol is sourced from PubChem (CID 89097584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).