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

C28H50O4S — CID 125030537

IUPAC[(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C28H50O4S/c1-19(2)8-7-9-20(3)23-10-11-24-22-13-17-28(29)18-21(32-33(6,30)31)12-16-27(28,5)25(22)14-15-26(23,24)4/h19-25,29H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyGZAQNXZLFPMULH-AYTCGVBPSA-N
MW482.77 g/mol
LogP6.57
Rot. Bonds7

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

[(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 125030537) has the molecular formula C28H50O4S and a molecular weight of 482.77 g/mol. Its IUPAC name is [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID125030537
Molecular FormulaC28H50O4S
Molecular Weight482.77 g/mol
Exact Mass482.34
IUPAC Name[(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C28H50O4S/c1-19(2)8-7-9-20(3)23-10-11-24-22-13-17-28(29)18-21(32-33(6,30)31)12-16-27(28,5)25(22)14-15-26(23,24)4/h19-25,29H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyGZAQNXZLFPMULH-AYTCGVBPSA-N
XLogP6.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5R,8S,9S,10R,13R,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 125030538
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99571551
(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
CID 125030816
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
azane;[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175821433
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110
[(3R,8R,14S)-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] methanesulfonate
CID 89058785
[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate
CID 163178911
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 125030537) is [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is GZAQNXZLFPMULH-AYTCGVBPSA-N. The full InChI is InChI=1S/C28H50O4S/c1-19(2)8-7-9-20(3)23-10-11-24-22-13-17-28(29)18-21(32-33(6,30)31)12-16-27(28,5)25(22)14-15-26(23,24)4/h19-25,29H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 482.77 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9R,10R,13S,14R,17S)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 125030537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).