[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C28H43NO5 — CID 155523640

IUPAC[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC/C(C)=N/O
InChIInChI=1S/C28H43NO5/c1-16(29-33)6-9-24(32)17(2)26-25(34-18(3)30)15-23-21-8-7-19-14-20(31)10-12-27(19,4)22(21)11-13-28(23,26)5/h7,17,20-23,25-26,31,33H,6,8-15H2,1-5H3/b29-16+/t17-,20+,21-,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeySMQLGMVYULUPAM-FXXGEXJFSA-N
MW473.65 g/mol
LogP5.30
Rot. Bonds6

About [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 155523640) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID155523640
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC/C(C)=N/O
InChIInChI=1S/C28H43NO5/c1-16(29-33)6-9-24(32)17(2)26-25(34-18(3)30)15-23-21-8-7-19-14-20(31)10-12-27(19,4)22(21)11-13-28(23,26)5/h7,17,20-23,25-26,31,33H,6,8-15H2,1-5H3/b29-16+/t17-,20+,21-,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeySMQLGMVYULUPAM-FXXGEXJFSA-N
XLogP5.30
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 155523640) is [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC/C(C)=N/O.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is SMQLGMVYULUPAM-FXXGEXJFSA-N. The full InChI is InChI=1S/C28H43NO5/c1-16(29-33)6-9-24(32)17(2)26-25(34-18(3)30)15-23-21-8-7-19-14-20(31)10-12-27(19,4)22(21)11-13-28(23,26)5/h7,17,20-23,25-26,31,33H,6,8-15H2,1-5H3/b29-16+/t17-,20+,21-,22+,23+,25+,26+,27+,28+/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 473.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 155523640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).