(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

C31H39NO2S — CID 67902018

IUPAC(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
SMILESCC#C[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@@]45Sc4cc(N(CC)CC)ccc4[C@@H](C[C@@]21C)C35
InChIInChI=1S/C31H39NO2S/c1-5-14-30(34)15-13-26-24-10-8-20-17-22(33)12-16-31(20)28(24)25(19-29(26,30)4)23-11-9-21(18-27(23)35-31)32(6-2)7-3/h9,11,17-18,24-26,28,34H,6-8,10,12-13,15-16,19H2,1-4H3/t24?,25-,26+,28?,29+,30+,31-/m1/s1
InChIKeyQAMURLLCLICFSI-XVGPZDGHSA-N
MW489.73 g/mol
LogP6.35
Rot. Bonds3

About (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

(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 (PubChem CID 67902018) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67902018
Molecular FormulaC31H39NO2S
Molecular Weight489.73 g/mol
Exact Mass489.27
IUPAC Name(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
SMILESCC#C[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@@]45Sc4cc(N(CC)CC)ccc4[C@@H](C[C@@]21C)C35
InChIInChI=1S/C31H39NO2S/c1-5-14-30(34)15-13-26-24-10-8-20-17-22(33)12-16-31(20)28(24)25(19-29(26,30)4)23-11-9-21(18-27(23)35-31)32(6-2)7-3/h9,11,17-18,24-26,28,34H,6-8,10,12-13,15-16,19H2,1-4H3/t24?,25-,26+,28?,29+,30+,31-/m1/s1
InChIKeyQAMURLLCLICFSI-XVGPZDGHSA-N
XLogP6.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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-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
(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
(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
CID 67902062
(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,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18645960
(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,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,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 25229533
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#C[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CC[C@@]45Sc4cc(N(CC)CC)ccc4[C@@H](C[C@@]21C)C35.
What is the InChIKey of (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?
The InChIKey is QAMURLLCLICFSI-XVGPZDGHSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-5-14-30(34)15-13-26-24-10-8-20-17-22(33)12-16-31(20)28(24)25(19-29(26,30)4)23-11-9-21(18-27(23)35-31)32(6-2)7-3/h9,11,17-18,24-26,28,34H,6-8,10,12-13,15-16,19H2,1-4H3/t24?,25-,26+,28?,29+,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.73 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67902018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).