(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C40H48O4 — CID 58710986

IUPAC(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](OCc3ccccc3)CC1[C@@H](OCc1ccccc1)C(OCc1ccccc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C40H48O4/c1-39-22-20-31(42-25-28-12-6-3-7-13-28)24-34(39)37(43-26-29-14-8-4-9-15-29)38(44-27-30-16-10-5-11-17-30)36-32-18-19-35(41)40(32,2)23-21-33(36)39/h3-17,31-34,36-38H,18-27H2,1-2H3/t31-,32?,33?,34?,36?,37-,38?,39-,40+/m1/s1
InChIKeyRUBJFTABDBRACQ-WZJWLRBGSA-N
MW592.82 g/mol
LogP8.57
Rot. Bonds9

About (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 58710986) has the molecular formula C40H48O4 and a molecular weight of 592.82 g/mol. Its IUPAC name is (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID58710986
Molecular FormulaC40H48O4
Molecular Weight592.82 g/mol
Exact Mass592.36
IUPAC Name(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](OCc3ccccc3)CC1[C@@H](OCc1ccccc1)C(OCc1ccccc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C40H48O4/c1-39-22-20-31(42-25-28-12-6-3-7-13-28)24-34(39)37(43-26-29-14-8-4-9-15-29)38(44-27-30-16-10-5-11-17-30)36-32-18-19-35(41)40(32,2)23-21-33(36)39/h3-17,31-34,36-38H,18-27H2,1-2H3/t31-,32?,33?,34?,36?,37-,38?,39-,40+/m1/s1
InChIKeyRUBJFTABDBRACQ-WZJWLRBGSA-N
XLogP8.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 58711008
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
(1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 58651687
(8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 22295556
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 18649300
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 135033263
[(3S,7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 24785117
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-phenylmethoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141497891
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 631423

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 58710986) is (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H](OCc3ccccc3)CC1[C@@H](OCc1ccccc1)C(OCc1ccccc1)C1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is RUBJFTABDBRACQ-WZJWLRBGSA-N. The full InChI is InChI=1S/C40H48O4/c1-39-22-20-31(42-25-28-12-6-3-7-13-28)24-34(39)37(43-26-29-14-8-4-9-15-29)38(44-27-30-16-10-5-11-17-30)36-32-18-19-35(41)40(32,2)23-21-33(36)39/h3-17,31-34,36-38H,18-27H2,1-2H3/t31-,32?,33?,34?,36?,37-,38?,39-,40+/m1/s1.
What are the key properties of (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 592.82 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58710986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).