(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]

C22H30O — CID 142813084

IUPAC(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
SMILESCOC1=CC2=CCC3C(=CC[C@@]4(C)C3CCC43CC3)[C@@]2(C)CC1
InChIInChI=1S/C22H30O/c1-20-9-6-16(23-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)12-13-22/h4,7,14,17,19H,5-6,8-13H2,1-3H3/t17?,19?,20-,21-/m0/s1
InChIKeyGNYYJKTXHVKAFI-BOWFFMLLSA-N
MW310.48 g/mol
LogP5.79
Rot. Bonds1

About (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]

(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane] (PubChem CID 142813084) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane].

Molecular Properties

Compound Name(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
PubChem CID142813084
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
SMILESCOC1=CC2=CCC3C(=CC[C@@]4(C)C3CCC43CC3)[C@@]2(C)CC1
InChIInChI=1S/C22H30O/c1-20-9-6-16(23-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)12-13-22/h4,7,14,17,19H,5-6,8-13H2,1-3H3/t17?,19?,20-,21-/m0/s1
InChIKeyGNYYJKTXHVKAFI-BOWFFMLLSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70387644
(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 175090216
(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 13319641
(10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,12,14-hexahydrocyclopenta[a]phenanthren-17-one
CID 58834217
ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 58834272
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
CID 143903480
[(8S,10R,13S,14S,17R)-3-acetyloxy-17-(2-acetyloxyacetyl)-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 156597028
(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
CID 70313955
(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol
CID 142945945
3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
5-methoxy-7a-methyl-6,7-dihydro-2H-inden-1-one
CID 13033863
(8S,10R,13S,14S)-10,13-dimethyl-3-(1H-pyrrol-2-yl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 155679773

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]?
The IUPAC name of (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane] (CID 142813084) is (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane].
What is the SMILES notation for (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]?
The canonical SMILES for (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane] is COC1=CC2=CCC3C(=CC[C@@]4(C)C3CCC43CC3)[C@@]2(C)CC1.
What is the InChIKey of (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]?
The InChIKey is GNYYJKTXHVKAFI-BOWFFMLLSA-N. The full InChI is InChI=1S/C22H30O/c1-20-9-6-16(23-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21)12-13-22/h4,7,14,17,19H,5-6,8-13H2,1-3H3/t17?,19?,20-,21-/m0/s1.
What are the key properties of (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]?
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane] has a molecular weight of 310.48 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane] is sourced from PubChem (CID 142813084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).