(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

C20H26O3 — CID 146181234

IUPAC(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CCC5[C@H]3CC[C@@]21C
InChIInChI=1S/C20H26O3/c1-3-19(22)10-8-14-12-7-11-20-15(4-5-16(21)17(20)23-20)13(12)6-9-18(14,19)2/h1,12-15,17,22H,4-11H2,2H3/t12-,13+,14+,15?,17?,18+,19+,20?/m1/s1
InChIKeyKFLSFLKSZVHGAZ-MPYJXPBDSA-N
MW314.43 g/mol
LogP2.70
Rot. Bonds

About (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (PubChem CID 146181234) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
PubChem CID146181234
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CCC5[C@H]3CC[C@@]21C
InChIInChI=1S/C20H26O3/c1-3-19(22)10-8-14-12-7-11-20-15(4-5-16(21)17(20)23-20)13(12)6-9-18(14,19)2/h1,12-15,17,22H,4-11H2,2H3/t12-,13+,14+,15?,17?,18+,19+,20?/m1/s1
InChIKeyKFLSFLKSZVHGAZ-MPYJXPBDSA-N
XLogP2.70
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one with MolForge

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Related Compounds

17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
3-ethynyl-3-hydroxy-3a-methyl-7-methylidenespiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-6,2'-cyclopentane]-1'-one
CID 53463503
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(3aS,3bR,9aR,9bR,11aS)-1-ethynyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 87643877
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The IUPAC name of (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one (CID 146181234) is (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one.
What is the SMILES notation for (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The canonical SMILES for (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CCC5[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
The InChIKey is KFLSFLKSZVHGAZ-MPYJXPBDSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-19(22)10-8-14-12-7-11-20-15(4-5-16(21)17(20)23-20)13(12)6-9-18(14,19)2/h1,12-15,17,22H,4-11H2,2H3/t12-,13+,14+,15?,17?,18+,19+,20?/m1/s1.
What are the key properties of (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one?
(1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one has a molecular weight of 314.43 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one is sourced from PubChem (CID 146181234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).