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

C31H46O6 — CID 146321119

IUPAC(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@H](O)C[C@@]32C)C(C)(C)C1=O
InChIInChI=1S/C31H46O6/c1-17-14-19-18(27(4,5)25(17)35)10-11-21-28(6)15-20(32)24(29(28,7)16-23(34)30(19,21)8)31(9,37)22(33)12-13-26(2,3)36/h10,12-13,17,19-21,24,32,36-37H,11,14-16H2,1-9H3/b13-12+/t17-,19+,20+,21-,24-,28-,29+,30-,31-/m0/s1
InChIKeyCZGXKRACDDTWAR-DTHPUMQMSA-N
MW514.70 g/mol
LogP4.20
Rot. Bonds4

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

(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 146321119) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-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,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID146321119
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@H](O)C[C@@]32C)C(C)(C)C1=O
InChIInChI=1S/C31H46O6/c1-17-14-19-18(27(4,5)25(17)35)10-11-21-28(6)15-20(32)24(29(28,7)16-23(34)30(19,21)8)31(9,37)22(33)12-13-26(2,3)36/h10,12-13,17,19-21,24,32,36-37H,11,14-16H2,1-9H3/b13-12+/t17-,19+,20+,21-,24-,28-,29+,30-,31-/m0/s1
InChIKeyCZGXKRACDDTWAR-DTHPUMQMSA-N
XLogP4.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-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,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-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,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 146321119) is (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-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,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-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,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)O)[C@H](O)C[C@@]32C)C(C)(C)C1=O.
What is the InChIKey of (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is CZGXKRACDDTWAR-DTHPUMQMSA-N. The full InChI is InChI=1S/C31H46O6/c1-17-14-19-18(27(4,5)25(17)35)10-11-21-28(6)15-20(32)24(29(28,7)16-23(34)30(19,21)8)31(9,37)22(33)12-13-26(2,3)36/h10,12-13,17,19-21,24,32,36-37H,11,14-16H2,1-9H3/b13-12+/t17-,19+,20+,21-,24-,28-,29+,30-,31-/m0/s1.
What are the key properties of (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 514.70 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 146321119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).