(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one

C20H30O3 — CID 88800806

IUPAC(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC#CC[C@@H](O)CCC(=O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-13(21)17-8-9-18-15-6-4-3-5-14(22)7-10-19(23)16(15)11-12-20(17,18)2/h13-18,21-22H,5-12H2,1-2H3/t13?,14-,15-,16+,17-,18+,20-/m1/s1
InChIKeyFYVDRICZTFFKGT-BMZGQPSPSA-N
MW318.46 g/mol
LogP2.93
Rot. Bonds1

About (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one

(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one (PubChem CID 88800806) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one.

Molecular Properties

Compound Name(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one
PubChem CID88800806
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC#CC[C@@H](O)CCC(=O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-13(21)17-8-9-18-15-6-4-3-5-14(22)7-10-19(23)16(15)11-12-20(17,18)2/h13-18,21-22H,5-12H2,1-2H3/t13?,14-,15-,16+,17-,18+,20-/m1/s1
InChIKeyFYVDRICZTFFKGT-BMZGQPSPSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67788194
(3R,5S,8S,9S,10S,13S,14R,17R)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035222
(3S,5S,8R,9R,10S,13R,14R,17R)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124918364
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(5R,8S,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 157026749
(1S,2R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 46837210
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852

Frequently Asked Questions

What is the IUPAC name of (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one?
The IUPAC name of (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one (CID 88800806) is (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one.
What is the SMILES notation for (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one?
The canonical SMILES for (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one is CC(O)[C@H]1CC[C@H]2[C@@H]3CC#CC[C@@H](O)CCC(=O)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one?
The InChIKey is FYVDRICZTFFKGT-BMZGQPSPSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(21)17-8-9-18-15-6-4-3-5-14(22)7-10-19(23)16(15)11-12-20(17,18)2/h13-18,21-22H,5-12H2,1-2H3/t13?,14-,15-,16+,17-,18+,20-/m1/s1.
What are the key properties of (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one?
(1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one has a molecular weight of 318.46 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,10S,11S,14S,15S)-5-hydroxy-14-(1-hydroxyethyl)-15-methyltricyclo[8.7.0.011,15]heptadec-7-yn-2-one is sourced from PubChem (CID 88800806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).