bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate

C30H50O4S — CID 130339175

IUPACbis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate
SMILESC[C@@]12CC[C@H](OS(=O)(=O)O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5CCCC[C@H]54)C3)C[C@@H]1CC[C@@H]1CCCC[C@H]12
InChIInChI=1S/C30H50O4S/c1-29-17-15-25(19-23(29)13-11-21-7-3-5-9-27(21)29)33-35(31,32)34-26-16-18-30(2)24(20-26)14-12-22-8-4-6-10-28(22)30/h21-28H,3-20H2,1-2H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyYTDUDBKLEUKWCW-BRNBTLORSA-N
MW506.79 g/mol
LogP7.81
Rot. Bonds4

About bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate

bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate (PubChem CID 130339175) has the molecular formula C30H50O4S and a molecular weight of 506.79 g/mol. Its IUPAC name is bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate.

Molecular Properties

Compound Namebis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate
PubChem CID130339175
Molecular FormulaC30H50O4S
Molecular Weight506.79 g/mol
Exact Mass506.34
IUPAC Namebis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate
SMILESC[C@@]12CC[C@H](OS(=O)(=O)O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5CCCC[C@H]54)C3)C[C@@H]1CC[C@@H]1CCCC[C@H]12
InChIInChI=1S/C30H50O4S/c1-29-17-15-25(19-23(29)13-11-21-7-3-5-9-27(21)29)33-35(31,32)34-26-16-18-30(2)24(20-26)14-12-22-8-4-6-10-28(22)30/h21-28H,3-20H2,1-2H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyYTDUDBKLEUKWCW-BRNBTLORSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.79
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate with MolForge

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Related Compounds

[(2R,4aS,8aR,10aR)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] hydrogen sulfate
CID 135197476
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
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
(2R,6S)-2-methyltricyclo[5.2.1.02,6]decane
CID 58931798
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane
CID 149005122
[(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
1,2-dicyclohexyl-1-methylcyclohexane
CID 173420914
sodium [(3R,5S,8R,9S,10S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 172990085
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane;ethane
CID 168971709
[(3R,5S,8S,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzenesulfonate
CID 125030091
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756

Frequently Asked Questions

What is the IUPAC name of bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate?
The IUPAC name of bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate (CID 130339175) is bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate.
What is the SMILES notation for bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate?
The canonical SMILES for bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate is C[C@@]12CC[C@H](OS(=O)(=O)O[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]5CCCC[C@H]54)C3)C[C@@H]1CC[C@@H]1CCCC[C@H]12.
What is the InChIKey of bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate?
The InChIKey is YTDUDBKLEUKWCW-BRNBTLORSA-N. The full InChI is InChI=1S/C30H50O4S/c1-29-17-15-25(19-23(29)13-11-21-7-3-5-9-27(21)29)33-35(31,32)34-26-16-18-30(2)24(20-26)14-12-22-8-4-6-10-28(22)30/h21-28H,3-20H2,1-2H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate?
bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate has a molecular weight of 506.79 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,4aR,4bR,8aS,10aS)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] sulfate is sourced from PubChem (CID 130339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).