(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C28H29NO3 — CID 57403004

IUPAC(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIInChI=1S/C28H29NO3/c1-3-11-28(31)12-10-23-21-7-4-17-13-19(30)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-25-24(14-18)29-16-32-25/h5,9,13-14,16,21-23,31H,4,6-8,10,12,15H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1
InChIKeyXDAWAGMTCJTDDV-BZAFBGKRSA-N
MW427.54 g/mol
LogP5.48
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57403004) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57403004
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C
InChIInChI=1S/C28H29NO3/c1-3-11-28(31)12-10-23-21-7-4-17-13-19(30)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-25-24(14-18)29-16-32-25/h5,9,13-14,16,21-23,31H,4,6-8,10,12,15H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1
InChIKeyXDAWAGMTCJTDDV-BZAFBGKRSA-N
XLogP5.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57403004) is (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XDAWAGMTCJTDDV-BZAFBGKRSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-11-28(31)12-10-23-21-7-4-17-13-19(30)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-25-24(14-18)29-16-32-25/h5,9,13-14,16,21-23,31H,4,6-8,10,12,15H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 427.54 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(1,3-benzoxazol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57403004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).