(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C33H54O8 — CID 171119985

IUPAC(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCCCCO[C@H]1O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)C[C@@H](CC)[C@H]1CO
InChIInChI=1S/C33H54O8/c1-6-8-13-40-29-20(18-34)19(7-2)14-28(41-29)32(5,38)27-10-12-33(39)22-15-24(35)23-16-25(36)26(37)17-30(23,3)21(22)9-11-31(27,33)4/h15,19-21,23,25-29,34,36-39H,6-14,16-18H2,1-5H3/t19-,20-,21+,23+,25-,26+,27+,28-,29+,30-,31-,32-,33-/m1/s1
InChIKeyLLNNORAXLYAWHE-LBGAWNPSSA-N
MW578.79 g/mol
LogP3.51
Rot. Bonds8

About (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 171119985) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID171119985
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCCCCO[C@H]1O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)C[C@@H](CC)[C@H]1CO
InChIInChI=1S/C33H54O8/c1-6-8-13-40-29-20(18-34)19(7-2)14-28(41-29)32(5,38)27-10-12-33(39)22-15-24(35)23-16-25(36)26(37)17-30(23,3)21(22)9-11-31(27,33)4/h15,19-21,23,25-29,34,36-39H,6-14,16-18H2,1-5H3/t19-,20-,21+,23+,25-,26+,27+,28-,29+,30-,31-,32-,33-/m1/s1
InChIKeyLLNNORAXLYAWHE-LBGAWNPSSA-N
XLogP3.51
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 171119985) is (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CCCCO[C@H]1O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)C[C@@H](CC)[C@H]1CO.
What is the InChIKey of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is LLNNORAXLYAWHE-LBGAWNPSSA-N. The full InChI is InChI=1S/C33H54O8/c1-6-8-13-40-29-20(18-34)19(7-2)14-28(41-29)32(5,38)27-10-12-33(39)22-15-24(35)23-16-25(36)26(37)17-30(23,3)21(22)9-11-31(27,33)4/h15,19-21,23,25-29,34,36-39H,6-14,16-18H2,1-5H3/t19-,20-,21+,23+,25-,26+,27+,28-,29+,30-,31-,32-,33-/m1/s1.
What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 578.79 g/mol, XLogP of 3.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 171119985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).