(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C41H50O — CID 134896070

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H50O/c1-29(2)36-22-23-37-35-21-20-33-28-34(24-26-39(33,3)38(35)25-27-40(36,37)4)42-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-20,29,34-38H,21-28H2,1-4H3/t34-,35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyMLYUOCBTDPUNNB-CUDLUXCVSA-N
MW558.85 g/mol
LogP10.60
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 134896070) has the molecular formula C41H50O and a molecular weight of 558.85 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID134896070
Molecular FormulaC41H50O
Molecular Weight558.85 g/mol
Exact Mass558.39
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H50O/c1-29(2)36-22-23-37-35-21-20-33-28-34(24-26-39(33,3)38(35)25-27-40(36,37)4)42-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-20,29,34-38H,21-28H2,1-4H3/t34-,35-,36+,37-,38-,39-,40+/m0/s1
InChIKeyMLYUOCBTDPUNNB-CUDLUXCVSA-N
XLogP10.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835
10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 142465288
(3S,10R,13R,17R)-3,10,13-trimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59891595
(3S,8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124822300
(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70903416
(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11878713
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzenesulfonate
CID 11533804
(3S,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-hydroxy-5-phenylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124896969

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 134896070) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is MLYUOCBTDPUNNB-CUDLUXCVSA-N. The full InChI is InChI=1S/C41H50O/c1-29(2)36-22-23-37-35-21-20-33-28-34(24-26-39(33,3)38(35)25-27-40(36,37)4)42-41(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-20,29,34-38H,21-28H2,1-4H3/t34-,35-,36+,37-,38-,39-,40+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 558.85 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-3-trityloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 134896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).