(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione

C19H29NO3 — CID 134917921

IUPAC(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]12
InChIInChI=1S/C19H29NO3/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(21)20(23)17(19)22/h12-15,23H,3-11H2,1-2H3/t12-,13-,14-,15+,18+,19+/m1/s1
InChIKeyPGMINDVZQUCGDC-MPQCEYCISA-N
MW319.44 g/mol
LogP3.77
Rot. Bonds

About (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione

(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione (PubChem CID 134917921) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
PubChem CID134917921
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]12
InChIInChI=1S/C19H29NO3/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(21)20(23)17(19)22/h12-15,23H,3-11H2,1-2H3/t12-,13-,14-,15+,18+,19+/m1/s1
InChIKeyPGMINDVZQUCGDC-MPQCEYCISA-N
XLogP3.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate
CID 91044489
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(5R,8S,9R,10R,13R,14R,15R)-15-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125027872
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione?
The IUPAC name of (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione (CID 134917921) is (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione.
What is the SMILES notation for (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione?
The canonical SMILES for (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)N(O)C(=O)C[C@@H]12.
What is the InChIKey of (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione?
The InChIKey is PGMINDVZQUCGDC-MPQCEYCISA-N. The full InChI is InChI=1S/C19H29NO3/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(21)20(23)17(19)22/h12-15,23H,3-11H2,1-2H3/t12-,13-,14-,15+,18+,19+/m1/s1.
What are the key properties of (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione?
(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione has a molecular weight of 319.44 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione is sourced from PubChem (CID 134917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).