(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one

C22H29NO4 — CID 138480019

IUPAC(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one
SMILESC#CN(C)C1Cc2ccc(OC)c(O)c2[C@]2(CC)CC(=O)CC(OC)CC12
InChIInChI=1S/C22H29NO4/c1-6-22-13-15(24)11-16(26-4)12-17(22)18(23(3)7-2)10-14-8-9-19(27-5)21(25)20(14)22/h2,8-9,16-18,25H,6,10-13H2,1,3-5H3/t16?,17?,18?,22-/m1/s1
InChIKeyBZVPUXDZUCTCQK-HEGUNSDMSA-N
MW371.48 g/mol
LogP2.88
Rot. Bonds4

About (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one

(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one (PubChem CID 138480019) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one.

Molecular Properties

Compound Name(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one
PubChem CID138480019
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one
SMILESC#CN(C)C1Cc2ccc(OC)c(O)c2[C@]2(CC)CC(=O)CC(OC)CC12
InChIInChI=1S/C22H29NO4/c1-6-22-13-15(24)11-16(26-4)12-17(22)18(23(3)7-2)10-14-8-9-19(27-5)21(25)20(14)22/h2,8-9,16-18,25H,6,10-13H2,1,3-5H3/t16?,17?,18?,22-/m1/s1
InChIKeyBZVPUXDZUCTCQK-HEGUNSDMSA-N
XLogP2.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one?
The IUPAC name of (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one (CID 138480019) is (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one.
What is the SMILES notation for (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one?
The canonical SMILES for (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one is C#CN(C)C1Cc2ccc(OC)c(O)c2[C@]2(CC)CC(=O)CC(OC)CC12.
What is the InChIKey of (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one?
The InChIKey is BZVPUXDZUCTCQK-HEGUNSDMSA-N. The full InChI is InChI=1S/C22H29NO4/c1-6-22-13-15(24)11-16(26-4)12-17(22)18(23(3)7-2)10-14-8-9-19(27-5)21(25)20(14)22/h2,8-9,16-18,25H,6,10-13H2,1,3-5H3/t16?,17?,18?,22-/m1/s1.
What are the key properties of (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one?
(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one has a molecular weight of 371.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one is sourced from PubChem (CID 138480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).