(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide

C25H42N2O4S — CID 53233591

IUPAC(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide
SMILESCC(C)C1CCC2=C(CCC3[C@](C)(C(=O)NC(=S)NC(CO)(CO)CO)CCC[C@]23C)C1
InChIInChI=1S/C25H42N2O4S/c1-16(2)17-6-8-19-18(12-17)7-9-20-23(19,3)10-5-11-24(20,4)21(31)26-22(32)27-25(13-28,14-29)15-30/h16-17,20,28-30H,5-15H2,1-4H3,(H2,26,27,31,32)/t17?,20?,23-,24-/m1/s1
InChIKeyXTIQMAFJPSNZTI-SKIMOMLXSA-N
MW466.69 g/mol
LogP3.05
Rot. Bonds6

About (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide

(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide (PubChem CID 53233591) has the molecular formula C25H42N2O4S and a molecular weight of 466.69 g/mol. Its IUPAC name is (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide
PubChem CID53233591
Molecular FormulaC25H42N2O4S
Molecular Weight466.69 g/mol
Exact Mass466.29
IUPAC Name(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide
SMILESCC(C)C1CCC2=C(CCC3[C@](C)(C(=O)NC(=S)NC(CO)(CO)CO)CCC[C@]23C)C1
InChIInChI=1S/C25H42N2O4S/c1-16(2)17-6-8-19-18(12-17)7-9-20-23(19,3)10-5-11-24(20,4)21(31)26-22(32)27-25(13-28,14-29)15-30/h16-17,20,28-30H,5-15H2,1-4H3,(H2,26,27,31,32)/t17?,20?,23-,24-/m1/s1
InChIKeyXTIQMAFJPSNZTI-SKIMOMLXSA-N
XLogP3.05
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 618154
[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 118654409
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 22215012
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
CID 162873139
8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 78385497
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)prop-2-en-1-ol
CID 162990965
(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 14807396
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040
(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-N-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 66641639
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[(2S)-2-(propan-2-ylamino)propanoyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146256390

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide (CID 53233591) is (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide is CC(C)C1CCC2=C(CCC3[C@](C)(C(=O)NC(=S)NC(CO)(CO)CO)CCC[C@]23C)C1.
What is the InChIKey of (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide?
The InChIKey is XTIQMAFJPSNZTI-SKIMOMLXSA-N. The full InChI is InChI=1S/C25H42N2O4S/c1-16(2)17-6-8-19-18(12-17)7-9-20-23(19,3)10-5-11-24(20,4)21(31)26-22(32)27-25(13-28,14-29)15-30/h16-17,20,28-30H,5-15H2,1-4H3,(H2,26,27,31,32)/t17?,20?,23-,24-/m1/s1.
What are the key properties of (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide?
(1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide has a molecular weight of 466.69 g/mol, XLogP of 3.05, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-N-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamothioyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 53233591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).