(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde

C19H17NO5 — CID 15286731

IUPAC(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
SMILESCOc1c(O)ccc2c1-c1c3c(cc4c1[C@H](C2)N(C=O)CC4)OCO3
InChIInChI=1S/C19H17NO5/c1-23-18-13(22)3-2-10-6-12-15-11(4-5-20(12)8-21)7-14-19(25-9-24-14)17(15)16(10)18/h2-3,7-8,12,22H,4-6,9H2,1H3/t12-/m0/s1
InChIKeyRTUWYWJLPNOQKH-LBPRGKRZSA-N
MW339.35 g/mol
LogP2.41
Rot. Bonds2

About (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde

(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde (PubChem CID 15286731) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde.

Molecular Properties

Compound Name(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
PubChem CID15286731
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
SMILESCOc1c(O)ccc2c1-c1c3c(cc4c1[C@H](C2)N(C=O)CC4)OCO3
InChIInChI=1S/C19H17NO5/c1-23-18-13(22)3-2-10-6-12-15-11(4-5-20(12)8-21)7-14-19(25-9-24-14)17(15)16(10)18/h2-3,7-8,12,22H,4-6,9H2,1H3/t12-/m0/s1
InChIKeyRTUWYWJLPNOQKH-LBPRGKRZSA-N
XLogP2.41
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
CID 162984677
(17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl)-(4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl)methanone
CID 162984676
17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276
17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde
CID 162897167
(12R)-17-methoxy-11,18-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163018059
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836
(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
CID 163105939
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carboxamide
CID 78117500
11-methyl-3,5,19,21-tetraoxa-11-azahexacyclo[11.10.1.02,6.08,24.015,23.018,22]tetracosa-1(24),2(6),7,15(23),16,18(22)-hexaen-12-one
CID 23583026
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626

Frequently Asked Questions

What is the IUPAC name of (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde?
The IUPAC name of (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde (CID 15286731) is (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde.
What is the SMILES notation for (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde?
The canonical SMILES for (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde is COc1c(O)ccc2c1-c1c3c(cc4c1[C@H](C2)N(C=O)CC4)OCO3.
What is the InChIKey of (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde?
The InChIKey is RTUWYWJLPNOQKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-18-13(22)3-2-10-6-12-15-11(4-5-20(12)8-21)7-14-19(25-9-24-14)17(15)16(10)18/h2-3,7-8,12,22H,4-6,9H2,1H3/t12-/m0/s1.
What are the key properties of (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde?
(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde has a molecular weight of 339.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde is sourced from PubChem (CID 15286731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).