[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol

C23H36O5 — CID 16744993

IUPAC[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3[C@H](CO)CC4=C(CCC5(C4)OCCO5)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O5/c1-22-7-5-18-17-6-8-23(27-9-10-28-23)12-15(17)11-16(13-24)21(18)19(22)3-4-20(22)26-14-25-2/h16,18-21,24H,3-14H2,1-2H3/t16-,18+,19-,20-,21+,22-/m0/s1
InChIKeyZYPJVMNSPZNQNS-NUUSQOIHSA-N
MW392.54 g/mol
LogP3.65
Rot. Bonds4

About [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol

[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol (PubChem CID 16744993) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol.

Molecular Properties

Compound Name[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol
PubChem CID16744993
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3[C@H](CO)CC4=C(CCC5(C4)OCCO5)[C@H]3CC[C@]12C
InChIInChI=1S/C23H36O5/c1-22-7-5-18-17-6-8-23(27-9-10-28-23)12-15(17)11-16(13-24)21(18)19(22)3-4-20(22)26-14-25-2/h16,18-21,24H,3-14H2,1-2H3/t16-,18+,19-,20-,21+,22-/m0/s1
InChIKeyZYPJVMNSPZNQNS-NUUSQOIHSA-N
XLogP3.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol with MolForge

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Related Compounds

(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-carbonitrile
CID 16744992
(8'R,9'S,13'S,14'S,17'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]-17'-ol
CID 15160283
(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71752567
(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
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
17-(methoxymethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 14418317
(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
tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate
CID 90287771
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
CID 66795793
(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
(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

Frequently Asked Questions

What is the IUPAC name of [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol?
The IUPAC name of [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol (CID 16744993) is [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol.
What is the SMILES notation for [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol?
The canonical SMILES for [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol is COCO[C@H]1CC[C@H]2[C@@H]3[C@H](CO)CC4=C(CCC5(C4)OCCO5)[C@H]3CC[C@]12C.
What is the InChIKey of [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol?
The InChIKey is ZYPJVMNSPZNQNS-NUUSQOIHSA-N. The full InChI is InChI=1S/C23H36O5/c1-22-7-5-18-17-6-8-23(27-9-10-28-23)12-15(17)11-16(13-24)21(18)19(22)3-4-20(22)26-14-25-2/h16,18-21,24H,3-14H2,1-2H3/t16-,18+,19-,20-,21+,22-/m0/s1.
What are the key properties of [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol?
[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol has a molecular weight of 392.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol is sourced from PubChem (CID 16744993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).