(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

C32H54O10 — CID 25232748

IUPAC(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
SMILESC[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC=C2[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C
InChIInChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKeyBAPIUISJCSENCQ-JMPVZICJSA-N
MW598.77 g/mol
LogP0.85
Rot. Bonds8

About (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol (PubChem CID 25232748) has the molecular formula C32H54O10 and a molecular weight of 598.77 g/mol. Its IUPAC name is (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol.

Molecular Properties

Compound Name(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
PubChem CID25232748
Molecular FormulaC32H54O10
Molecular Weight598.77 g/mol
Exact Mass598.37
IUPAC Name(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
SMILESC[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC=C2[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C
InChIInChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKeyBAPIUISJCSENCQ-JMPVZICJSA-N
XLogP0.85
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 50.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol?
The IUPAC name of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol (CID 25232748) is (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol.
What is the SMILES notation for (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol?
The canonical SMILES for (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol is C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)CC=C2[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C.
What is the InChIKey of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol?
The InChIKey is BAPIUISJCSENCQ-JMPVZICJSA-N. The full InChI is InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol?
(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol has a molecular weight of 598.77 g/mol, XLogP of 0.85, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol is sourced from PubChem (CID 25232748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).