(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C29H37NO4 — CID 21456490

IUPAC(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCCCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@@H](C2)[C@]1(OC)CCC(=O)C3
InChIInChI=1S/C29H37NO4/c1-4-5-17-33-27-24(34-20-21-9-7-6-8-10-21)12-11-22-18-25-29(32-3)14-13-23(31)19-28(29,26(22)27)15-16-30(25)2/h6-12,25H,4-5,13-20H2,1-3H3/t25-,28+,29+/m0/s1
InChIKeyWNVRBVSDSLJKCL-RFYMFKDESA-N
MW463.62 g/mol
LogP5.08
Rot. Bonds8

About (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 21456490) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID21456490
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCCCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@@H](C2)[C@]1(OC)CCC(=O)C3
InChIInChI=1S/C29H37NO4/c1-4-5-17-33-27-24(34-20-21-9-7-6-8-10-21)12-11-22-18-25-29(32-3)14-13-23(31)19-28(29,26(22)27)15-16-30(25)2/h6-12,25H,4-5,13-20H2,1-3H3/t25-,28+,29+/m0/s1
InChIKeyWNVRBVSDSLJKCL-RFYMFKDESA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 154733660
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10073499
(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 71433772

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 21456490) is (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCCCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@@H](C2)[C@]1(OC)CCC(=O)C3.
What is the InChIKey of (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is WNVRBVSDSLJKCL-RFYMFKDESA-N. The full InChI is InChI=1S/C29H37NO4/c1-4-5-17-33-27-24(34-20-21-9-7-6-8-10-21)12-11-22-18-25-29(32-3)14-13-23(31)19-28(29,26(22)27)15-16-30(25)2/h6-12,25H,4-5,13-20H2,1-3H3/t25-,28+,29+/m0/s1.
What are the key properties of (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 463.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 21456490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).