(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

C25H29NO7 — CID 101495691

IUPAC(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
SMILESCOc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCC[N+]31[O-])OC(=O)CC(O)c1ccc(O)c-2c1
InChIInChI=1S/C25H29NO7/c1-32-24-12-17-18(11-23(24)29)20-10-16(9-15-4-2-3-7-26(15,20)31)33-25(30)13-22(28)14-5-6-21(27)19(17)8-14/h5-6,8,11-12,15-16,20,22,27-29H,2-4,7,9-10,13H2,1H3/t15-,16-,20-,22?,26?/m0/s1
InChIKeyRPXGIGONGAPDMJ-DWXHBHGGSA-N
MW455.51 g/mol
LogP3.82
Rot. Bonds1

About (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one (PubChem CID 101495691) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one.

Molecular Properties

Compound Name(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
PubChem CID101495691
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
SMILESCOc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCC[N+]31[O-])OC(=O)CC(O)c1ccc(O)c-2c1
InChIInChI=1S/C25H29NO7/c1-32-24-12-17-18(11-23(24)29)20-10-16(9-15-4-2-3-7-26(15,20)31)33-25(30)13-22(28)14-5-6-21(27)19(17)8-14/h5-6,8,11-12,15-16,20,22,27-29H,2-4,7,9-10,13H2,1H3/t15-,16-,20-,22?,26?/m0/s1
InChIKeyRPXGIGONGAPDMJ-DWXHBHGGSA-N
XLogP3.82
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one with MolForge

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Related Compounds

(17S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
CID 5316415
ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
CID 88840847
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184949
(9S,15S,17S)-6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
CID 163048824
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326
4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 72785168
4-[(1S,2R)-2-aminocyclohexyl]-2-methoxyphenol
CID 58785260
(4R,5S)-4-hydroxy-5-[(3,4,5-trimethoxyphenyl)methoxymethyl]oxolan-2-one
CID 141278370
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863

Frequently Asked Questions

What is the IUPAC name of (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The IUPAC name of (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one (CID 101495691) is (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one.
What is the SMILES notation for (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The canonical SMILES for (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one is COc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCC[N+]31[O-])OC(=O)CC(O)c1ccc(O)c-2c1.
What is the InChIKey of (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The InChIKey is RPXGIGONGAPDMJ-DWXHBHGGSA-N. The full InChI is InChI=1S/C25H29NO7/c1-32-24-12-17-18(11-23(24)29)20-10-16(9-15-4-2-3-7-26(15,20)31)33-25(30)13-22(28)14-5-6-21(27)19(17)8-14/h5-6,8,11-12,15-16,20,22,27-29H,2-4,7,9-10,13H2,1H3/t15-,16-,20-,22?,26?/m0/s1.
What are the key properties of (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
(1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one has a molecular weight of 455.51 g/mol, XLogP of 3.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,19S)-4,9,13-trihydroxy-5-methoxy-24-oxido-16-oxa-24-azoniapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one is sourced from PubChem (CID 101495691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).