(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

C38H70O6Si — CID 123923502

IUPAC(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
SMILESCOCOC1CC[C@@]2(C)C(C1)C(O)C(=O)C1(O)[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/C38H70O6Si/c1-24(2)45(25(3)4,26(5)6)44-22-27(7)13-12-14-28(8)30-15-16-32-36(30,9)20-18-33-37(10)19-17-29(43-23-42-11)21-31(37)34(39)35(40)38(32,33)41/h24-34,39,41H,12-23H2,1-11H3/t27?,28-,29?,30-,31?,32-,33-,34?,36-,37+,38?/m1/s1
InChIKeyGLQSVMMTPDZEOW-LDQWRHMTSA-N
MW651.06 g/mol
LogP8.53
Rot. Bonds14

About (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

(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 (PubChem CID 123923502) has the molecular formula C38H70O6Si and a molecular weight of 651.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123923502
Molecular FormulaC38H70O6Si
Molecular Weight651.06 g/mol
Exact Mass650.49
IUPAC Name(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
SMILESCOCOC1CC[C@@]2(C)C(C1)C(O)C(=O)C1(O)[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/C38H70O6Si/c1-24(2)45(25(3)4,26(5)6)44-22-27(7)13-12-14-28(8)30-15-16-32-36(30,9)20-18-33-37(10)19-17-29(43-23-42-11)21-31(37)34(39)35(40)38(32,33)41/h24-34,39,41H,12-23H2,1-11H3/t27?,28-,29?,30-,31?,32-,33-,34?,36-,37+,38?/m1/s1
InChIKeyGLQSVMMTPDZEOW-LDQWRHMTSA-N
XLogP8.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.06
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

(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
(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
CID 72696113
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 154776189
(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
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
[(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
trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141497835
(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid
CID 67609870
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316556
[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163417898
6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 71343476
(3R,6R,7R,13R,17R)-17-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-6-ethyl-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 121374035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOC1CC[C@@]2(C)C(C1)C(O)C(=O)C1(O)[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,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?
The InChIKey is GLQSVMMTPDZEOW-LDQWRHMTSA-N. The full InChI is InChI=1S/C38H70O6Si/c1-24(2)45(25(3)4,26(5)6)44-22-27(7)13-12-14-28(8)30-15-16-32-36(30,9)20-18-33-37(10)19-17-29(43-23-42-11)21-31(37)34(39)35(40)38(32,33)41/h24-34,39,41H,12-23H2,1-11H3/t27?,28-,29?,30-,31?,32-,33-,34?,36-,37+,38?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.06 g/mol, XLogP of 8.53, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123923502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).