17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine

C23H37NO3S — CID 142124265

IUPAC17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
SMILESCC12CCC3(C)C(CC(S)C4=CC(=O)CCC43C)C1CCC2C(=O)CO.CN
InChIInChI=1S/C22H32O3S.CH5N/c1-20-8-9-22(3)16(14(20)4-5-15(20)18(25)12-23)11-19(26)17-10-13(24)6-7-21(17,22)2;1-2/h10,14-16,19,23,26H,4-9,11-12H2,1-3H3;2H2,1H3
InChIKeyLWQNVBBKHOVMFF-UHFFFAOYSA-N
MW407.62 g/mol
LogP3.57
Rot. Bonds2

About 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine

17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine (PubChem CID 142124265) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine.

Molecular Properties

Compound Name17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
PubChem CID142124265
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
SMILESCC12CCC3(C)C(CC(S)C4=CC(=O)CCC43C)C1CCC2C(=O)CO.CN
InChIInChI=1S/C22H32O3S.CH5N/c1-20-8-9-22(3)16(14(20)4-5-15(20)18(25)12-23)11-19(26)17-10-13(24)6-7-21(17,22)2;1-2/h10,14-16,19,23,26H,4-9,11-12H2,1-3H3;2H2,1H3
InChIKeyLWQNVBBKHOVMFF-UHFFFAOYSA-N
XLogP3.57
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine with MolForge

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Related Compounds

(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635918
(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57057835
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
17-acetyl-10,13-dimethyl-6-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23579367
(8R,9R,10R,13S,14R,17S)-17-(2-hydroxyacetyl)-8,9,10,13,14-pentamethyl-2,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11917285
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine?
The IUPAC name of 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine (CID 142124265) is 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine.
What is the SMILES notation for 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine?
The canonical SMILES for 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine is CC12CCC3(C)C(CC(S)C4=CC(=O)CCC43C)C1CCC2C(=O)CO.CN.
What is the InChIKey of 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine?
The InChIKey is LWQNVBBKHOVMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S.CH5N/c1-20-8-9-22(3)16(14(20)4-5-15(20)18(25)12-23)11-19(26)17-10-13(24)6-7-21(17,22)2;1-2/h10,14-16,19,23,26H,4-9,11-12H2,1-3H3;2H2,1H3.
What are the key properties of 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine?
17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine has a molecular weight of 407.62 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine is sourced from PubChem (CID 142124265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).