(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol

C24H25NO3 — CID 143809404

IUPAC(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
SMILESC=C1C2C[C@@]3(O)[C@H]4Cc5ccc(OCc6ccccc6)cc5[C@@]3(CCN4)[C@H]1O2
InChIInChI=1S/C24H25NO3/c1-15-20-13-24(26)21-11-17-7-8-18(27-14-16-5-3-2-4-6-16)12-19(17)23(24,9-10-25-21)22(15)28-20/h2-8,12,20-22,25-26H,1,9-11,13-14H2/t20?,21-,22+,23+,24-/m1/s1
InChIKeyZSQJRPMPNZKKND-AXMVFTSKSA-N
MW375.47 g/mol
LogP2.88
Rot. Bonds3

About (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol

(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol (PubChem CID 143809404) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol.

Molecular Properties

Compound Name(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
PubChem CID143809404
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
SMILESC=C1C2C[C@@]3(O)[C@H]4Cc5ccc(OCc6ccccc6)cc5[C@@]3(CCN4)[C@H]1O2
InChIInChI=1S/C24H25NO3/c1-15-20-13-24(26)21-11-17-7-8-18(27-14-16-5-3-2-4-6-16)12-19(17)23(24,9-10-25-21)22(15)28-20/h2-8,12,20-22,25-26H,1,9-11,13-14H2/t20?,21-,22+,23+,24-/m1/s1
InChIKeyZSQJRPMPNZKKND-AXMVFTSKSA-N
XLogP2.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-5'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228472
4-methylidene-6-phenylmethoxy-2,3-dihydro-1H-isoquinoline
CID 145043071
2-phenylmethoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59493195
(1R,9R,10S,12S)-6-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90259092
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582
6-phenylmethoxy-2,3-dihydro-1H-indole
CID 18932839
8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 58380051
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The IUPAC name of (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol (CID 143809404) is (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol.
What is the SMILES notation for (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The canonical SMILES for (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol is C=C1C2C[C@@]3(O)[C@H]4Cc5ccc(OCc6ccccc6)cc5[C@@]3(CCN4)[C@H]1O2.
What is the InChIKey of (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
The InChIKey is ZSQJRPMPNZKKND-AXMVFTSKSA-N. The full InChI is InChI=1S/C24H25NO3/c1-15-20-13-24(26)21-11-17-7-8-18(27-14-16-5-3-2-4-6-16)12-19(17)23(24,9-10-25-21)22(15)28-20/h2-8,12,20-22,25-26H,1,9-11,13-14H2/t20?,21-,22+,23+,24-/m1/s1.
What are the key properties of (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol?
(1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol has a molecular weight of 375.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,14S)-18-methylidene-4-phenylmethoxy-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-trien-10-ol is sourced from PubChem (CID 143809404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).