(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide

C18H26N2O3 — CID 88559003

IUPAC(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide
SMILESCN(C)[C@@H]1Cc2ccc(C(N)=O)c(O)c2C2(C)CCCC[C@@]12O
InChIInChI=1S/C18H26N2O3/c1-17-8-4-5-9-18(17,23)13(20(2)3)10-11-6-7-12(16(19)22)15(21)14(11)17/h6-7,13,21,23H,4-5,8-10H2,1-3H3,(H2,19,22)/t13-,17?,18-/m1/s1
InChIKeyHEKCTIRONHAIHE-IBAPBDAKSA-N
MW318.42 g/mol
LogP1.54
Rot. Bonds2

About (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide

(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide (PubChem CID 88559003) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide
PubChem CID88559003
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide
SMILESCN(C)[C@@H]1Cc2ccc(C(N)=O)c(O)c2C2(C)CCCC[C@@]12O
InChIInChI=1S/C18H26N2O3/c1-17-8-4-5-9-18(17,23)13(20(2)3)10-11-6-7-12(16(19)22)15(21)14(11)17/h6-7,13,21,23H,4-5,8-10H2,1-3H3,(H2,19,22)/t13-,17?,18-/m1/s1
InChIKeyHEKCTIRONHAIHE-IBAPBDAKSA-N
XLogP1.54
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Samidorphan
CID 11667832
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44401457
(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592015
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592053
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592086
Samidorphan HCl
CID 44592018
(1S,9R,10R)-3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592088
(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56847097
(1R,9R,10S)-3,10-dihydroxy-17-(3-methylbut-2-enyl)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56847099
(1S,9R,10R)-17-(cyclobutylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 86291189
(1R,9R,10S)-17-[(1S)-1-cyclopropylethyl]-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 86291191
(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 86582595

Frequently Asked Questions

What is the IUPAC name of (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide?
The IUPAC name of (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide (CID 88559003) is (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide.
What is the SMILES notation for (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide?
The canonical SMILES for (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide is CN(C)[C@@H]1Cc2ccc(C(N)=O)c(O)c2C2(C)CCCC[C@@]12O.
What is the InChIKey of (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide?
The InChIKey is HEKCTIRONHAIHE-IBAPBDAKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-17-8-4-5-9-18(17,23)13(20(2)3)10-11-6-7-12(16(19)22)15(21)14(11)17/h6-7,13,21,23H,4-5,8-10H2,1-3H3,(H2,19,22)/t13-,17?,18-/m1/s1.
What are the key properties of (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide?
(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide is sourced from PubChem (CID 88559003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).