(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid

C30H45ClO13S3 — CID 102413543

IUPAC(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid
SMILESCC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(S(=O)(=O)O)C4[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3=CC[C@]12C)c1ccoc1Cl
InChIInChI=1S/C30H45ClO13S3/c1-16(18-10-13-42-27(18)31)6-7-17(2)19-8-11-30(5)21-14-23(45(33,34)35)24-25(32)26(44-47(39,40)41)22(43-46(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4/h9-10,13,16-17,19,21-26,32H,6-8,11-12,14-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,19-,21-,22+,23?,24?,25-,26-,28-,29-,30+/m1/s1
InChIKeyYGXAFDAAFKFICM-PYJGRJSMSA-N
MW745.33 g/mol
LogP5.24
Rot. Bonds10

About (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid

(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid (PubChem CID 102413543) has the molecular formula C30H45ClO13S3 and a molecular weight of 745.33 g/mol. Its IUPAC name is (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid.

Molecular Properties

Compound Name(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid
PubChem CID102413543
Molecular FormulaC30H45ClO13S3
Molecular Weight745.33 g/mol
Exact Mass744.17
IUPAC Name(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid
SMILESCC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(S(=O)(=O)O)C4[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3=CC[C@]12C)c1ccoc1Cl
InChIInChI=1S/C30H45ClO13S3/c1-16(18-10-13-42-27(18)31)6-7-17(2)19-8-11-30(5)21-14-23(45(33,34)35)24-25(32)26(44-47(39,40)41)22(43-46(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4/h9-10,13,16-17,19,21-26,32H,6-8,11-12,14-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,19-,21-,22+,23?,24?,25-,26-,28-,29-,30+/m1/s1
InChIKeyYGXAFDAAFKFICM-PYJGRJSMSA-N
XLogP5.24
TPSA214.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.33
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid?
The IUPAC name of (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid (CID 102413543) is (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid.
What is the SMILES notation for (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid?
The canonical SMILES for (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid is CC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(S(=O)(=O)O)C4[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)C3=CC[C@]12C)c1ccoc1Cl.
What is the InChIKey of (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid?
The InChIKey is YGXAFDAAFKFICM-PYJGRJSMSA-N. The full InChI is InChI=1S/C30H45ClO13S3/c1-16(18-10-13-42-27(18)31)6-7-17(2)19-8-11-30(5)21-14-23(45(33,34)35)24-25(32)26(44-47(39,40)41)22(43-46(36,37)38)15-28(24,3)20(21)9-12-29(19,30)4/h9-10,13,16-17,19,21-26,32H,6-8,11-12,14-15H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,19-,21-,22+,23?,24?,25-,26-,28-,29-,30+/m1/s1.
What are the key properties of (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid?
(2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid has a molecular weight of 745.33 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S,8S,10S,13R,14S,17R)-17-[(2R)-5-(2-chlorofuran-3-yl)hexan-2-yl]-4-hydroxy-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6-sulfonic acid is sourced from PubChem (CID 102413543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).