(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

C19H20NO2P — CID 162295282

IUPAC(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
SMILESC[C@]12C=C[C@@]3(CC1)[C@H]1Cc4ccc(P=O)c5c4[C@@]3(CCN1)[C@H]2O5
InChIInChI=1S/C19H20NO2P/c1-17-4-6-18(7-5-17)13-10-11-2-3-12(23-21)15-14(11)19(18,8-9-20-13)16(17)22-15/h2-4,6,13,16,20H,5,7-10H2,1H3/t13-,16+,17+,18-,19+/m1/s1
InChIKeyKQOKRDNEJVBLRO-DTBDJWGBSA-N
MW325.35 g/mol
LogP2.88
Rot. Bonds1

About (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (PubChem CID 162295282) has the molecular formula C19H20NO2P and a molecular weight of 325.35 g/mol. Its IUPAC name is (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.

Molecular Properties

Compound Name(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
PubChem CID162295282
Molecular FormulaC19H20NO2P
Molecular Weight325.35 g/mol
Exact Mass325.12
IUPAC Name(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
SMILESC[C@]12C=C[C@@]3(CC1)[C@H]1Cc4ccc(P=O)c5c4[C@@]3(CCN1)[C@H]2O5
InChIInChI=1S/C19H20NO2P/c1-17-4-6-18(7-5-17)13-10-11-2-3-12(23-21)15-14(11)19(18,8-9-20-13)16(17)22-15/h2-4,6,13,16,20H,5,7-10H2,1H3/t13-,16+,17+,18-,19+/m1/s1
InChIKeyKQOKRDNEJVBLRO-DTBDJWGBSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 14760013
(4R,7aS,12bS)-7-methyl-9-phosphoroso-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 162295280
(1R,2S,6R,14R,15R,18S,19R)-18-butyl-13,16-dioxa-5-azaheptacyclo[13.5.2.12,8.01,6.02,14.015,19.012,23]tricosa-8(23),9,11,21-tetraen-11-ol
CID 73351378
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536979
(1S,2S,14R,15R,16R)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59439390
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111564
(4R,4aS,7aR)-9-methoxyspiro[1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-4a-ol
CID 139393233
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 59167314
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
2-but-1-en-2-yl-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-5,15-diol;ethane
CID 155718176

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The IUPAC name of (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (CID 162295282) is (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.
What is the SMILES notation for (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The canonical SMILES for (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is C[C@]12C=C[C@@]3(CC1)[C@H]1Cc4ccc(P=O)c5c4[C@@]3(CCN1)[C@H]2O5.
What is the InChIKey of (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
The InChIKey is KQOKRDNEJVBLRO-DTBDJWGBSA-N. The full InChI is InChI=1S/C19H20NO2P/c1-17-4-6-18(7-5-17)13-10-11-2-3-12(23-21)15-14(11)19(18,8-9-20-13)16(17)22-15/h2-4,6,13,16,20H,5,7-10H2,1H3/t13-,16+,17+,18-,19+/m1/s1.
What are the key properties of (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?
(1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene has a molecular weight of 325.35 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14S,15R)-15-methyl-11-phosphoroso-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is sourced from PubChem (CID 162295282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).