[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

C27H42O3S — CID 134875219

IUPAC[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESCCSC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42O3S/c1-5-31-25(29)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30-17-28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17-18,20-24H,5-6,8-16H2,1-4H3/t18-,20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyFZYXSVBOGFSTTD-UDLBQRMISA-N
MW446.70 g/mol
LogP6.80
Rot. Bonds7

About [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (PubChem CID 134875219) has the molecular formula C27H42O3S and a molecular weight of 446.70 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
PubChem CID134875219
Molecular FormulaC27H42O3S
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
SMILESCCSC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42O3S/c1-5-31-25(29)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30-17-28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17-18,20-24H,5-6,8-16H2,1-4H3/t18-,20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyFZYXSVBOGFSTTD-UDLBQRMISA-N
XLogP6.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490
[(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-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5099779
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-yloct-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15768268
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162953778
(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
CID 20683400
[(10R,13R)-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] acetate
CID 167169582
[(3S,10R,13R)-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] acetate
CID 6427285
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162869059
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90806700

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate (CID 134875219) is [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is CCSC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is FZYXSVBOGFSTTD-UDLBQRMISA-N. The full InChI is InChI=1S/C27H42O3S/c1-5-31-25(29)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30-17-28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17-18,20-24H,5-6,8-16H2,1-4H3/t18-,20-,21+,22-,23+,24+,26+,27-/m1/s1.
What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate?
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 446.70 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 134875219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).