(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione

C21H28O4 — CID 129433493

IUPAC(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H]1OCC(=O)[C@]12O
InChIInChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-18-21(20,24)17(23)11-25-18/h9,14-16,18,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21-/m0/s1
InChIKeyPIVUIBWKOVQVES-LZKXGYOKSA-N
MW344.45 g/mol
LogP2.83
Rot. Bonds

About (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione

(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione (PubChem CID 129433493) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione.

Molecular Properties

Compound Name(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
PubChem CID129433493
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H]1OCC(=O)[C@]12O
InChIInChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-18-21(20,24)17(23)11-25-18/h9,14-16,18,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21-/m0/s1
InChIKeyPIVUIBWKOVQVES-LZKXGYOKSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54069337
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163070777
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166085
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131668045
(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
(10R,13S,17R)-17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135291369

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione?
The IUPAC name of (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione (CID 129433493) is (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione.
What is the SMILES notation for (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione?
The canonical SMILES for (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H]1OCC(=O)[C@]12O.
What is the InChIKey of (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione?
The InChIKey is PIVUIBWKOVQVES-LZKXGYOKSA-N. The full InChI is InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-18-21(20,24)17(23)11-25-18/h9,14-16,18,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione?
(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione has a molecular weight of 344.45 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione is sourced from PubChem (CID 129433493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).