(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one

C28H37NO3S — CID 14536882

IUPAC(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
SMILESCOC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]45Sc4cc(N(C)C)ccc4[C@@H](C[C@@]21C)[C@@H]35
InChIInChI=1S/C28H37NO3S/c1-26-15-22-20-8-6-18(29(2)3)14-24(20)33-28-12-9-19(30)13-17(28)5-7-21(25(22)28)23(26)10-11-27(26,31)16-32-4/h6,8,13-14,21-23,25,31H,5,7,9-12,15-16H2,1-4H3/t21-,22+,23-,25+,26-,27+,28+/m0/s1
InChIKeyPZVUSYCPICTYIU-RZXWDYRXSA-N
MW467.68 g/mol
LogP5.19
Rot. Bonds3

About (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one

(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one (PubChem CID 14536882) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one.

Molecular Properties

Compound Name(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
PubChem CID14536882
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
SMILESCOC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]45Sc4cc(N(C)C)ccc4[C@@H](C[C@@]21C)[C@@H]35
InChIInChI=1S/C28H37NO3S/c1-26-15-22-20-8-6-18(29(2)3)14-24(20)33-28-12-9-19(30)13-17(28)5-7-21(25(22)28)23(26)10-11-27(26,31)16-32-4/h6,8,13-14,21-23,25,31H,5,7,9-12,15-16H2,1-4H3/t21-,22+,23-,25+,26-,27+,28+/m0/s1
InChIKeyPZVUSYCPICTYIU-RZXWDYRXSA-N
XLogP5.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one with MolForge

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Related Compounds

(1S,9S,11S,12S,15S,16S)-5-(dimethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67901625
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783915
(1S,9S,11S,12S,15S,16S)-5-(diethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67902018
(1S,9S,11S,12R,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(3-hydroxypropyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783856
(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134415610
(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
CID 67788008
(8S,10R,11S,13S,14S,17S)-17-(2-cyclopropylethynyl)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295279
(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70585382
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one?
The IUPAC name of (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one (CID 14536882) is (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one.
What is the SMILES notation for (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one?
The canonical SMILES for (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one is COC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]45Sc4cc(N(C)C)ccc4[C@@H](C[C@@]21C)[C@@H]35.
What is the InChIKey of (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one?
The InChIKey is PZVUSYCPICTYIU-RZXWDYRXSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-26-15-22-20-8-6-18(29(2)3)14-24(20)33-28-12-9-19(30)13-17(28)5-7-21(25(22)28)23(26)10-11-27(26,31)16-32-4/h6,8,13-14,21-23,25,31H,5,7,9-12,15-16H2,1-4H3/t21-,22+,23-,25+,26-,27+,28+/m0/s1.
What are the key properties of (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one?
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one has a molecular weight of 467.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one is sourced from PubChem (CID 14536882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).