(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

C23H33NO — CID 155809173

IUPAC(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESC#CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H33NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h1,9,15-16,19-20H,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20+,22+,23+/m0/s1
InChIKeyDJLSRFYROGXCJU-KKSHJYNMSA-N
MW339.52 g/mol
LogP4.87
Rot. Bonds3

About (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (PubChem CID 155809173) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
PubChem CID155809173
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
SMILESC#CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H33NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h1,9,15-16,19-20H,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20+,22+,23+/m0/s1
InChIKeyDJLSRFYROGXCJU-KKSHJYNMSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
CID 44592777
N-[2-[2-[4-[1-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)amino]ethyl]-4,5-dihydroimidazol-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 129149589
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;2-amino-N-(2-hydrazinyl-2-oxoethyl)acetamide
CID 70125241
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 23911344

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide (CID 155809173) is (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is C#CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12.
What is the InChIKey of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
The InChIKey is DJLSRFYROGXCJU-KKSHJYNMSA-N. The full InChI is InChI=1S/C23H33NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h1,9,15-16,19-20H,7-8,10-14H2,2-5H3,(H,24,25)/t19-,20+,22+,23+/m0/s1.
What are the key properties of (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide?
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide has a molecular weight of 339.52 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-ynyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 155809173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).