(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

C25H29NO5 — CID 163048824

IUPAC(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
SMILESCOc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(cc1)O2
InChIInChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3/t17-,19-,21-/m0/s1
InChIKeyBNZQLMXVMRJEMM-CUWPLCDZSA-N
MW423.51 g/mol
LogP4.74
Rot. Bonds1

About (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

(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 (PubChem CID 163048824) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163048824
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(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
SMILESCOc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(cc1)O2
InChIInChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3/t17-,19-,21-/m0/s1
InChIKeyBNZQLMXVMRJEMM-CUWPLCDZSA-N
XLogP4.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
(1S,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one
CID 3034093
4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 22709018
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
(11E)-12-hydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 71658529
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162897300
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
CID 10992231
(3S,6S)-11-methoxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaene-5,21-dione
CID 10882303
[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102209320

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(cc1)O2.
What is the InChIKey of (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?
The InChIKey is BNZQLMXVMRJEMM-CUWPLCDZSA-N. The full InChI is InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3/t17-,19-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.51 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163048824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).