trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

C29H45Na3O12S3 — CID 10842757

IUPACtrisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H48O12S3.3Na/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6;;;/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+;;;/m1.../s1
InChIKeyIBDAOLNXQSCECS-QRWBLZQVSA-K
MW750.84 g/mol
LogP-4.65
Rot. Bonds11

About trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate (PubChem CID 10842757) has the molecular formula C29H45Na3O12S3 and a molecular weight of 750.84 g/mol. Its IUPAC name is trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate.

Molecular Properties

Compound Nametrisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
PubChem CID10842757
Molecular FormulaC29H45Na3O12S3
Molecular Weight750.84 g/mol
Exact Mass750.18
IUPAC Nametrisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H48O12S3.3Na/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6;;;/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+;;;/m1.../s1
InChIKeyIBDAOLNXQSCECS-QRWBLZQVSA-K
XLogP-4.65
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 5-4.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?
The IUPAC name of trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate (CID 10842757) is trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate.
What is the SMILES notation for trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?
The canonical SMILES for trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?
The InChIKey is IBDAOLNXQSCECS-QRWBLZQVSA-K. The full InChI is InChI=1S/C29H48O12S3.3Na/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6;;;/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+;;;/m1.../s1.
What are the key properties of trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate?
trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate has a molecular weight of 750.84 g/mol, XLogP of -4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate is sourced from PubChem (CID 10842757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).