(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C30H44O5 — CID 127034222

IUPAC(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)=CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H44O5/c1-17(2)9-12-23(32)30(8,35)22-13-14-27(5)21-11-10-18-19(15-20(31)25(34)26(18,3)4)29(21,7)24(33)16-28(22,27)6/h9-10,19-22,31,35H,11-16H2,1-8H3/t19-,20+,21+,22+,27+,28-,29+,30-/m1/s1
InChIKeyFRWOSWUBGLNXJU-IRIAOCASSA-N
MW484.68 g/mol
LogP4.99
Rot. Bonds4

About (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 127034222) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID127034222
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)=CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H44O5/c1-17(2)9-12-23(32)30(8,35)22-13-14-27(5)21-11-10-18-19(15-20(31)25(34)26(18,3)4)29(21,7)24(33)16-28(22,27)6/h9-10,19-22,31,35H,11-16H2,1-8H3/t19-,20+,21+,22+,27+,28-,29+,30-/m1/s1
InChIKeyFRWOSWUBGLNXJU-IRIAOCASSA-N
XLogP4.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 127034222) is (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC(C)=CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is FRWOSWUBGLNXJU-IRIAOCASSA-N. The full InChI is InChI=1S/C30H44O5/c1-17(2)9-12-23(32)30(8,35)22-13-14-27(5)21-11-10-18-19(15-20(31)25(34)26(18,3)4)29(21,7)24(33)16-28(22,27)6/h9-10,19-22,31,35H,11-16H2,1-8H3/t19-,20+,21+,22+,27+,28-,29+,30-/m1/s1.
What are the key properties of (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 484.68 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 127034222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).