(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one

C19H28O2S — CID 163639825

IUPAC(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
SMILESCC12CCC3C(C[C@H]4OCC35CCC(S)CC45)C1CCC2=O
InChIInChI=1S/C19H28O2S/c1-18-6-5-14-12(13(18)2-3-17(18)20)9-16-15-8-11(22)4-7-19(14,15)10-21-16/h11-16,22H,2-10H2,1H3/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1
InChIKeyIDHFNJCIBMPRNZ-FFJMVZCVSA-N
MW320.50 g/mol
LogP3.89
Rot. Bonds

About (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one

(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one (PubChem CID 163639825) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one.

Molecular Properties

Compound Name(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
PubChem CID163639825
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
SMILESCC12CCC3C(C[C@H]4OCC35CCC(S)CC45)C1CCC2=O
InChIInChI=1S/C19H28O2S/c1-18-6-5-14-12(13(18)2-3-17(18)20)9-16-15-8-11(22)4-7-19(14,15)10-21-16/h11-16,22H,2-10H2,1H3/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1
InChIKeyIDHFNJCIBMPRNZ-FFJMVZCVSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one with MolForge

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Related Compounds

(1S,5S)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 73055997
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(1S,5S,9S,10R,12R,15R,18R)-15-hydroxy-5,15,18-trimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
CID 139407880
(5R,6R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-6,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86735432
3-hydroxy-10-(2-hydroxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 123495185
(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
CID 129079988
(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 23281063
(3R,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346915
(3S,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346935

Frequently Asked Questions

What is the IUPAC name of (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The IUPAC name of (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one (CID 163639825) is (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one.
What is the SMILES notation for (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The canonical SMILES for (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one is CC12CCC3C(C[C@H]4OCC35CCC(S)CC45)C1CCC2=O.
What is the InChIKey of (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
The InChIKey is IDHFNJCIBMPRNZ-FFJMVZCVSA-N. The full InChI is InChI=1S/C19H28O2S/c1-18-6-5-14-12(13(18)2-3-17(18)20)9-16-15-8-11(22)4-7-19(14,15)10-21-16/h11-16,22H,2-10H2,1H3/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1.
What are the key properties of (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one?
(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one has a molecular weight of 320.50 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one is sourced from PubChem (CID 163639825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).