(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

C18H27NO2 — CID 54226140

IUPAC(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)C(N)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-17-8-6-15(20)16(19)14(17)4-3-11-12(17)5-9-18(2)13(11)7-10-21-18/h11-13H,3-10,19H2,1-2H3/t11-,12+,13+,17-,18+/m1/s1
InChIKeyQFZJBQRMEHOSSL-VQOQZMAISA-N
MW289.42 g/mol
LogP3.18
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one

(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (PubChem CID 54226140) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
PubChem CID54226140
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
SMILESC[C@]12CCC(=O)C(N)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OCC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-17-8-6-15(20)16(19)14(17)4-3-11-12(17)5-9-18(2)13(11)7-10-21-18/h11-13H,3-10,19H2,1-2H3/t11-,12+,13+,17-,18+/m1/s1
InChIKeyQFZJBQRMEHOSSL-VQOQZMAISA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 19606903
(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 57079013
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15291393
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-17-(piperidine-1-carbonyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67766911
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
CID 70178305
(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
CID 70475897
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 152780151
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one (CID 54226140) is (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is C[C@]12CCC(=O)C(N)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OCC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
The InChIKey is QFZJBQRMEHOSSL-VQOQZMAISA-N. The full InChI is InChI=1S/C18H27NO2/c1-17-8-6-15(20)16(19)14(17)4-3-11-12(17)5-9-18(2)13(11)7-10-21-18/h11-13H,3-10,19H2,1-2H3/t11-,12+,13+,17-,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one?
(3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one has a molecular weight of 289.42 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-6-amino-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one is sourced from PubChem (CID 54226140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).