(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H32O3 — CID 88638521

IUPAC(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](c5ccc(C(=O)CC)cc5)C4=C3CC[C@@]21C
InChIInChI=1S/C29H32O3/c1-4-26(31)19-8-6-18(7-9-19)24-17-21(30)16-20-10-11-22-23(27(20)24)12-14-28(3)25(22)13-15-29(28,32)5-2/h2,6-9,16,22,24-25,32H,4,10-15,17H2,1,3H3/t22-,24+,25+,28+,29+/m1/s1
InChIKeyLSHDBLXUIXZBJX-VVCPOQMKSA-N
MW428.57 g/mol
LogP5.54
Rot. Bonds3

About (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88638521) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID88638521
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](c5ccc(C(=O)CC)cc5)C4=C3CC[C@@]21C
InChIInChI=1S/C29H32O3/c1-4-26(31)19-8-6-18(7-9-19)24-17-21(30)16-20-10-11-22-23(27(20)24)12-14-28(3)25(22)13-15-29(28,32)5-2/h2,6-9,16,22,24-25,32H,4,10-15,17H2,1,3H3/t22-,24+,25+,28+,29+/m1/s1
InChIKeyLSHDBLXUIXZBJX-VVCPOQMKSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-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 (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 88638521) is (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](c5ccc(C(=O)CC)cc5)C4=C3CC[C@@]21C.
What is the InChIKey of (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LSHDBLXUIXZBJX-VVCPOQMKSA-N. The full InChI is InChI=1S/C29H32O3/c1-4-26(31)19-8-6-18(7-9-19)24-17-21(30)16-20-10-11-22-23(27(20)24)12-14-28(3)25(22)13-15-29(28,32)5-2/h2,6-9,16,22,24-25,32H,4,10-15,17H2,1,3H3/t22-,24+,25+,28+,29+/m1/s1.
What are the key properties of (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 428.57 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88638521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).