(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C33H42NO4+ — CID 71585323

IUPAC(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
InChIInChI=1S/C33H41NO4/c1-21-4-6-23(7-5-21)19-37-20-25-17-31-12-13-33(25,36-3)30-32(31)14-15-34(2,18-22-8-9-22)27(31)16-24-10-11-26(35)29(38-30)28(24)32/h4-7,10-11,22,25,27,30H,8-9,12-20H2,1-3H3/p+1/t25-,27-,30-,31-,32+,33-,34?/m1/s1
InChIKeyIGOLICYRRBXJAC-QAKVHLFHSA-O
MW516.70 g/mol
LogP5.29
Rot. Bonds7

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 71585323) has the molecular formula C33H42NO4+ and a molecular weight of 516.70 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID71585323
Molecular FormulaC33H42NO4+
Molecular Weight516.70 g/mol
Exact Mass516.31
IUPAC Name(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
InChIInChI=1S/C33H41NO4/c1-21-4-6-23(7-5-21)19-37-20-25-17-31-12-13-33(25,36-3)30-32(31)14-15-34(2,18-22-8-9-22)27(31)16-24-10-11-26(35)29(38-30)28(24)32/h4-7,10-11,22,25,27,30H,8-9,12-20H2,1-3H3/p+1/t25-,27-,30-,31-,32+,33-,34?/m1/s1
InChIKeyIGOLICYRRBXJAC-QAKVHLFHSA-O
XLogP5.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol with MolForge

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Related Compounds

5-(cyclopropylmethyl)-11,15-dimethoxy-5-methyl-16-(phenoxymethyl)-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 123321533
(2S,5R,6R,14S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-olate
CID 50917089
2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
CID 118630087
(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-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 118203293
5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 91078957
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698
(2S,6R)-11,15-dimethoxy-5-methyl-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296552
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
CID 66825336
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(3R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 10326363
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 71585323) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The InChIKey is IGOLICYRRBXJAC-QAKVHLFHSA-O. The full InChI is InChI=1S/C33H41NO4/c1-21-4-6-23(7-5-21)19-37-20-25-17-31-12-13-33(25,36-3)30-32(31)14-15-34(2,18-22-8-9-22)27(31)16-24-10-11-26(35)29(38-30)28(24)32/h4-7,10-11,22,25,27,30H,8-9,12-20H2,1-3H3/p+1/t25-,27-,30-,31-,32+,33-,34?/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 516.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 71585323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).