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

C35H50O8 — CID 25033595

IUPAC(8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)(O)/C=C/C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(OC5CCCOC5)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C35H50O8/c1-30(2,40)14-13-26(37)35(8,41)28-23(36)17-32(5)25-12-11-21-22(34(25,7)27(38)18-33(28,32)6)16-24(29(39)31(21,3)4)43-20-10-9-15-42-19-20/h11,13-14,16,20,22-23,25,28,36,40-41H,9-10,12,15,17-19H2,1-8H3/b14-13+/t20?,22-,23+,25-,28-,32-,33+,34+,35?/m0/s1
InChIKeyCSNNOBJZGDUCHS-ZWJMQNEFSA-N
MW598.78 g/mol
LogP4.26
Rot. Bonds6

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

(8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 25033595) has the molecular formula C35H50O8 and a molecular weight of 598.78 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID25033595
Molecular FormulaC35H50O8
Molecular Weight598.78 g/mol
Exact Mass598.35
IUPAC Name(8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(C)(O)/C=C/C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(OC5CCCOC5)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C35H50O8/c1-30(2,40)14-13-26(37)35(8,41)28-23(36)17-32(5)25-12-11-21-22(34(25,7)27(38)18-33(28,32)6)16-24(29(39)31(21,3)4)43-20-10-9-15-42-19-20/h11,13-14,16,20,22-23,25,28,36,40-41H,9-10,12,15,17-19H2,1-8H3/b14-13+/t20?,22-,23+,25-,28-,32-,33+,34+,35?/m0/s1
InChIKeyCSNNOBJZGDUCHS-ZWJMQNEFSA-N
XLogP4.26
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (CID 25033595) is (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is CC(C)(O)/C=C/C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(OC5CCCOC5)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is CSNNOBJZGDUCHS-ZWJMQNEFSA-N. The full InChI is InChI=1S/C35H50O8/c1-30(2,40)14-13-26(37)35(8,41)28-23(36)17-32(5)25-12-11-21-22(34(25,7)27(38)18-33(28,32)6)16-24(29(39)31(21,3)4)43-20-10-9-15-42-19-20/h11,13-14,16,20,22-23,25,28,36,40-41H,9-10,12,15,17-19H2,1-8H3/b14-13+/t20?,22-,23+,25-,28-,32-,33+,34+,35?/m0/s1.
What are the key properties of (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 598.78 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-(oxan-3-yloxy)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 25033595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).