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

C27H29NO3 — CID 127032213

IUPAC(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIInChI=1S/C27H29NO3/c29-22-9-8-20-13-25-27(31)15-21(12-18-4-2-1-3-5-18)24(30)16-26(27,23(20)14-22)10-11-28(25)17-19-6-7-19/h1-5,8-9,12,14,19,25,29,31H,6-7,10-11,13,15-17H2/b21-12-/t25-,26-,27-/m1/s1
InChIKeyIGVCBUFJKDIFNJ-SLSARJKRSA-N
MW415.53 g/mol
LogP3.85
Rot. Bonds3

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

(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 127032213) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID127032213
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1
InChIInChI=1S/C27H29NO3/c29-22-9-8-20-13-25-27(31)15-21(12-18-4-2-1-3-5-18)24(30)16-26(27,23(20)14-22)10-11-28(25)17-19-6-7-19/h1-5,8-9,12,14,19,25,29,31H,6-7,10-11,13,15-17H2/b21-12-/t25-,26-,27-/m1/s1
InChIKeyIGVCBUFJKDIFNJ-SLSARJKRSA-N
XLogP3.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 127032213) is (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-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,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C/c1ccccc1.
What is the InChIKey of (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is IGVCBUFJKDIFNJ-SLSARJKRSA-N. The full InChI is InChI=1S/C27H29NO3/c29-22-9-8-20-13-25-27(31)15-21(12-18-4-2-1-3-5-18)24(30)16-26(27,23(20)14-22)10-11-28(25)17-19-6-7-19/h1-5,8-9,12,14,19,25,29,31H,6-7,10-11,13,15-17H2/b21-12-/t25-,26-,27-/m1/s1.
What are the key properties of (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 415.53 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12Z)-12-benzylidene-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 127032213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).