(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one

C21H31NO3 — CID 166676358

IUPAC(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one
SMILESC#C[C@]12[C@@H](O)C[C@]3(C)OC(=O)CC[C@H]3[C@]1(N)CC[C@@H]1CCCC[C@@]12C
InChIInChI=1S/C21H31NO3/c1-4-20-16(23)13-19(3)15(8-9-17(24)25-19)21(20,22)12-10-14-7-5-6-11-18(14,20)2/h1,14-16,23H,5-13,22H2,2-3H3/t14-,15+,16-,18-,19-,20+,21+/m0/s1
InChIKeyHQMVSTGCZHGRMF-QXPZLNLISA-N
MW345.48 g/mol
LogP2.77
Rot. Bonds

About (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one

(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one (PubChem CID 166676358) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one.

Molecular Properties

Compound Name(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one
PubChem CID166676358
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one
SMILESC#C[C@]12[C@@H](O)C[C@]3(C)OC(=O)CC[C@H]3[C@]1(N)CC[C@@H]1CCCC[C@@]12C
InChIInChI=1S/C21H31NO3/c1-4-20-16(23)13-19(3)15(8-9-17(24)25-19)21(20,22)12-10-14-7-5-6-11-18(14,20)2/h1,14-16,23H,5-13,22H2,2-3H3/t14-,15+,16-,18-,19-,20+,21+/m0/s1
InChIKeyHQMVSTGCZHGRMF-QXPZLNLISA-N
XLogP2.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one?
The IUPAC name of (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one (CID 166676358) is (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one.
What is the SMILES notation for (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one?
The canonical SMILES for (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one is C#C[C@]12[C@@H](O)C[C@]3(C)OC(=O)CC[C@H]3[C@]1(N)CC[C@@H]1CCCC[C@@]12C.
What is the InChIKey of (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one?
The InChIKey is HQMVSTGCZHGRMF-QXPZLNLISA-N. The full InChI is InChI=1S/C21H31NO3/c1-4-20-16(23)13-19(3)15(8-9-17(24)25-19)21(20,22)12-10-14-7-5-6-11-18(14,20)2/h1,14-16,23H,5-13,22H2,2-3H3/t14-,15+,16-,18-,19-,20+,21+/m0/s1.
What are the key properties of (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one?
(4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one has a molecular weight of 345.48 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aS,10aS,10bR,11S,12aS)-4b-amino-10b-ethynyl-11-hydroxy-10a,12a-dimethyl-3,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[2,1-f]chromen-2-one is sourced from PubChem (CID 166676358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).