(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one

C21H30O5 — CID 135036294

IUPAC(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one
SMILESC[C@]12OC=C3CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)C(=O)O[C@H](CO1)[C@@H]32
InChIInChI=1S/C21H30O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h10,13-18,22H,3-9,11H2,1-2H3/t13-,14-,15+,16-,17+,18+,20-,21-/m0/s1
InChIKeyZMOJDGLYYRLDIH-PUNHBPBZSA-N
MW362.47 g/mol
LogP3.16
Rot. Bonds

About (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one

(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one (PubChem CID 135036294) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one.

Molecular Properties

Compound Name(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one
PubChem CID135036294
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one
SMILESC[C@]12OC=C3CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)C(=O)O[C@H](CO1)[C@@H]32
InChIInChI=1S/C21H30O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h10,13-18,22H,3-9,11H2,1-2H3/t13-,14-,15+,16-,17+,18+,20-,21-/m0/s1
InChIKeyZMOJDGLYYRLDIH-PUNHBPBZSA-N
XLogP3.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one with MolForge

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Related Compounds

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1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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CID 3994900
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
3-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
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(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
CID 92967357

Frequently Asked Questions

What is the IUPAC name of (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one?
The IUPAC name of (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one (CID 135036294) is (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one.
What is the SMILES notation for (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one?
The canonical SMILES for (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one is C[C@]12OC=C3CC[C@H]4[C@@H](CC[C@H]5C[C@@H](O)CC[C@@]54C)C(=O)O[C@H](CO1)[C@@H]32.
What is the InChIKey of (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one?
The InChIKey is ZMOJDGLYYRLDIH-PUNHBPBZSA-N. The full InChI is InChI=1S/C21H30O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h10,13-18,22H,3-9,11H2,1-2H3/t13-,14-,15+,16-,17+,18+,20-,21-/m0/s1.
What are the key properties of (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one?
(4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one has a molecular weight of 362.47 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8S,10S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docos-1(21)-en-14-one is sourced from PubChem (CID 135036294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).