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

C26H46O6S2 — CID 99572701

IUPAC[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C[C@@H](OS(C)(=O)=O)[C@]12C
InChIInChI=1S/C26H46O6S2/c1-7-8-17(2)21-11-12-22-20-10-9-18-15-19(31-33(5,27)28)13-14-25(18,3)23(20)16-24(26(21,22)4)32-34(6,29)30/h17-24H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-/m1/s1
InChIKeyIBZKANYXDGSDQH-UZMGXKIVSA-N
MW518.78 g/mol
LogP5.38
Rot. Bonds7

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

[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 99572701) has the molecular formula C26H46O6S2 and a molecular weight of 518.78 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID99572701
Molecular FormulaC26H46O6S2
Molecular Weight518.78 g/mol
Exact Mass518.27
IUPAC Name[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C[C@@H](OS(C)(=O)=O)[C@]12C
InChIInChI=1S/C26H46O6S2/c1-7-8-17(2)21-11-12-22-20-10-9-18-15-19(31-33(5,27)28)13-14-25(18,3)23(20)16-24(26(21,22)4)32-34(6,29)30/h17-24H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-/m1/s1
InChIKeyIBZKANYXDGSDQH-UZMGXKIVSA-N
XLogP5.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 118241377
[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate
CID 59964645
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
[(3R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-17-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 102231266
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
CID 118332495
trimethylsilyl 4-[(3R,5S,12S)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430615
prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159911277
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(2-chlorosulfonylethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 74539242
[(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
N-[4-[(3R,12S,13R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 71172732
N-[(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 90448217

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-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 99572701) is [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C[C@@H](OS(C)(=O)=O)[C@]12C.
What is the InChIKey of [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is IBZKANYXDGSDQH-UZMGXKIVSA-N. The full InChI is InChI=1S/C26H46O6S2/c1-7-8-17(2)21-11-12-22-20-10-9-18-15-19(31-33(5,27)28)13-14-25(18,3)23(20)16-24(26(21,22)4)32-34(6,29)30/h17-24H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 518.78 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,12R,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 99572701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).