(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

C21H28O4 — CID 58791089

IUPAC(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C21H28O4/c1-20-7-5-14-15(17(20)6-8-21(20)24-9-10-25-21)4-3-13-11-18(22)19(23-2)12-16(13)14/h11-12,14-15,17,22H,3-10H2,1-2H3/t14?,15?,17?,20-/m0/s1
InChIKeyNSGOLKGQPZWMKY-ZXGDDTLZSA-N
MW344.45 g/mol
LogP4.00
Rot. Bonds1

About (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (PubChem CID 58791089) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
PubChem CID58791089
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESCOc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C21H28O4/c1-20-7-5-14-15(17(20)6-8-21(20)24-9-10-25-21)4-3-13-11-18(22)19(23-2)12-16(13)14/h11-12,14-15,17,22H,3-10H2,1-2H3/t14?,15?,17?,20-/m0/s1
InChIKeyNSGOLKGQPZWMKY-ZXGDDTLZSA-N
XLogP4.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol with MolForge

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Related Compounds

(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 134840225
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10138691
(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
CID 142142938
(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 59676572
CID 169423931
CID 169423931
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 88991294
acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142945037

Frequently Asked Questions

What is the IUPAC name of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (CID 58791089) is (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is NSGOLKGQPZWMKY-ZXGDDTLZSA-N. The full InChI is InChI=1S/C21H28O4/c1-20-7-5-14-15(17(20)6-8-21(20)24-9-10-25-21)4-3-13-11-18(22)19(23-2)12-16(13)14/h11-12,14-15,17,22H,3-10H2,1-2H3/t14?,15?,17?,20-/m0/s1.
What are the key properties of (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 344.45 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 58791089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).