(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

C38H68O4Si — CID 67609834

IUPAC(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCOCOC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C38H68O4Si/c1-25(2)43(26(3)4,27(5)6)42-23-28(7)13-12-14-29(8)32-15-16-33-31-22-36(39)35-21-30(41-24-40-11)17-19-38(35,10)34(31)18-20-37(32,33)9/h22,25-30,32-35H,12-21,23-24H2,1-11H3/t28?,29-,30?,32-,33+,34+,35?,37-,38-/m1/s1
InChIKeySZMVJJWPGDQJSI-HVNFIABLSA-N
MW617.04 g/mol
LogP10.37
Rot. Bonds14

About (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 67609834) has the molecular formula C38H68O4Si and a molecular weight of 617.04 g/mol. Its IUPAC name is (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID67609834
Molecular FormulaC38H68O4Si
Molecular Weight617.04 g/mol
Exact Mass616.49
IUPAC Name(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCOCOC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C38H68O4Si/c1-25(2)43(26(3)4,27(5)6)42-23-28(7)13-12-14-29(8)32-15-16-33-31-22-36(39)35-21-30(41-24-40-11)17-19-38(35,10)34(31)18-20-37(32,33)9/h22,25-30,32-35H,12-21,23-24H2,1-11H3/t28?,29-,30?,32-,33+,34+,35?,37-,38-/m1/s1
InChIKeySZMVJJWPGDQJSI-HVNFIABLSA-N
XLogP10.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.04
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
CID 67609595
(9R,10S,13R,14R,17R)-6,8-dihydroxy-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
CID 123923502
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10694621
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
CID 67607980
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680
(10R,13R,17R)-17-[(6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 71166303
(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70824110
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581
(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101

Frequently Asked Questions

What is the IUPAC name of (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 67609834) is (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is COCOC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is SZMVJJWPGDQJSI-HVNFIABLSA-N. The full InChI is InChI=1S/C38H68O4Si/c1-25(2)43(26(3)4,27(5)6)42-23-28(7)13-12-14-29(8)32-15-16-33-31-22-36(39)35-21-30(41-24-40-11)17-19-38(35,10)34(31)18-20-37(32,33)9/h22,25-30,32-35H,12-21,23-24H2,1-11H3/t28?,29-,30?,32-,33+,34+,35?,37-,38-/m1/s1.
What are the key properties of (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 617.04 g/mol, XLogP of 10.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 67609834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).