(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C29H33NO4 — CID 139068096

IUPAC(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C/C(=C\c1ccccc1)C(=O)C3
InChIInChI=1S/C29H33NO4/c1-33-24-11-10-21-15-25-29(32)16-22(14-19-6-4-3-5-7-19)23(31)17-28(29,26(21)27(24)34-2)12-13-30(25)18-20-8-9-20/h3-7,10-11,14,20,25,32H,8-9,12-13,15-18H2,1-2H3/b22-14+/t25-,28-,29-/m1/s1
InChIKeyXVWOVNWSYGTCEY-PKQIUBRBSA-N
MW459.59 g/mol
LogP4.16
Rot. Bonds5

About (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 139068096) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID139068096
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C/C(=C\c1ccccc1)C(=O)C3
InChIInChI=1S/C29H33NO4/c1-33-24-11-10-21-15-25-29(32)16-22(14-19-6-4-3-5-7-19)23(31)17-28(29,26(21)27(24)34-2)12-13-30(25)18-20-8-9-20/h3-7,10-11,14,20,25,32H,8-9,12-13,15-18H2,1-2H3/b22-14+/t25-,28-,29-/m1/s1
InChIKeyXVWOVNWSYGTCEY-PKQIUBRBSA-N
XLogP4.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 172767570
[(1S,9R,10S,13S)-17-(cyclopropylmethyl)-13-formyl-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] acetate
CID 23649902
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10002736
6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5149021
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(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
[(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 142881982
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 139068096) is (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C/C(=C\c1ccccc1)C(=O)C3.
What is the InChIKey of (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is XVWOVNWSYGTCEY-PKQIUBRBSA-N. The full InChI is InChI=1S/C29H33NO4/c1-33-24-11-10-21-15-25-29(32)16-22(14-19-6-4-3-5-7-19)23(31)17-28(29,26(21)27(24)34-2)12-13-30(25)18-20-8-9-20/h3-7,10-11,14,20,25,32H,8-9,12-13,15-18H2,1-2H3/b22-14+/t25-,28-,29-/m1/s1.
What are the key properties of (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 459.59 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 139068096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).