(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione

C30H42O7 — CID 170988660

IUPAC(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
SMILESC[C@H]1C[C@@H](C[C@](C)(O)[C@H]2C[C@H](O)[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4=O)OC1=O
InChIInChI=1S/C30H42O7/c1-15-10-16(37-25(15)35)13-29(6,36)20-12-22(34)30(7)24-17(31)11-19-26(2,3)21(33)8-9-27(19,4)23(24)18(32)14-28(20,30)5/h15-16,19-20,22,34,36H,8-14H2,1-7H3/t15-,16-,19-,20-,22-,27-,28+,29-,30-/m0/s1
InChIKeyBKRKUMXLTQPTQL-LUZPEVCKSA-N
MW514.66 g/mol
LogP3.73
Rot. Bonds3

About (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione

(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione (PubChem CID 170988660) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione.

Molecular Properties

Compound Name(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
PubChem CID170988660
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
SMILESC[C@H]1C[C@@H](C[C@](C)(O)[C@H]2C[C@H](O)[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4=O)OC1=O
InChIInChI=1S/C30H42O7/c1-15-10-16(37-25(15)35)13-29(6,36)20-12-22(34)30(7)24-17(31)11-19-26(2,3)21(33)8-9-27(19,4)23(24)18(32)14-28(20,30)5/h15-16,19-20,22,34,36H,8-14H2,1-7H3/t15-,16-,19-,20-,22-,27-,28+,29-,30-/m0/s1
InChIKeyBKRKUMXLTQPTQL-LUZPEVCKSA-N
XLogP3.73
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The IUPAC name of (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione (CID 170988660) is (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione.
What is the SMILES notation for (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The canonical SMILES for (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione is C[C@H]1C[C@@H](C[C@](C)(O)[C@H]2C[C@H](O)[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4=O)OC1=O.
What is the InChIKey of (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The InChIKey is BKRKUMXLTQPTQL-LUZPEVCKSA-N. The full InChI is InChI=1S/C30H42O7/c1-15-10-16(37-25(15)35)13-29(6,36)20-12-22(34)30(7)24-17(31)11-19-26(2,3)21(33)8-9-27(19,4)23(24)18(32)14-28(20,30)5/h15-16,19-20,22,34,36H,8-14H2,1-7H3/t15-,16-,19-,20-,22-,27-,28+,29-,30-/m0/s1.
What are the key properties of (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
(5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione has a molecular weight of 514.66 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13R,14R,15S,17S)-15-hydroxy-17-[(2S)-2-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione is sourced from PubChem (CID 170988660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).