bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

C42H70O4S — CID 130339076

IUPACbis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O[C@@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H](CC)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H70O4S/c1-7-27-11-15-35-33-13-9-29-25-31(17-21-41(29,5)37(33)19-23-39(27,35)3)45-47(43,44)46-32-18-22-42(6)30(26-32)10-14-34-36-16-12-28(8-2)40(36,4)24-20-38(34)42/h27-38H,7-26H2,1-6H3/t27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-/m0/s1
InChIKeyRIEYDIWRESLPER-VPEWRVCBSA-N
MW671.09 g/mol
LogP11.14
Rot. Bonds6

About bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 130339076) has the molecular formula C42H70O4S and a molecular weight of 671.09 g/mol. Its IUPAC name is bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

Compound Namebis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID130339076
Molecular FormulaC42H70O4S
Molecular Weight671.09 g/mol
Exact Mass670.50
IUPAC Namebis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O[C@@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H](CC)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H70O4S/c1-7-27-11-15-35-33-13-9-29-25-31(17-21-41(29,5)37(33)19-23-39(27,35)3)45-47(43,44)46-32-18-22-42(6)30(26-32)10-14-34-36-16-12-28(8-2)40(36,4)24-20-38(34)42/h27-38H,7-26H2,1-6H3/t27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-/m0/s1
InChIKeyRIEYDIWRESLPER-VPEWRVCBSA-N
XLogP11.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.09
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate with MolForge

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Related Compounds

[(3R,5R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750607
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;sulfuric acid
CID 158607456
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
(3S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
CID 54399102
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline
CID 90223990
5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
CID 123555643

Frequently Asked Questions

What is the IUPAC name of bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?
The IUPAC name of bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 130339076) is bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.
What is the SMILES notation for bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?
The canonical SMILES for bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O[C@@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H](CC)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?
The InChIKey is RIEYDIWRESLPER-VPEWRVCBSA-N. The full InChI is InChI=1S/C42H70O4S/c1-7-27-11-15-35-33-13-9-29-25-31(17-21-41(29,5)37(33)19-23-39(27,35)3)45-47(43,44)46-32-18-22-42(6)30(26-32)10-14-34-36-16-12-28(8-2)40(36,4)24-20-38(34)42/h27-38H,7-26H2,1-6H3/t27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-/m0/s1.
What are the key properties of bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 671.09 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 130339076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).