(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol

C31H37NO4 — CID 154471224

IUPAC(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol
SMILESCO[C@]12C[C@@]3(C[C@]1(C)[C@@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H37NO4/c1-18-5-4-6-21(13-18)26(34)28(2)16-29-17-31(28,35-3)27-30(29)11-12-32(15-19-7-8-19)23(29)14-20-9-10-22(33)25(36-27)24(20)30/h4-6,9-10,13,19,23,26-27,33-34H,7-8,11-12,14-17H2,1-3H3/t23-,26+,27-,28-,29+,30+,31+/m1/s1
InChIKeyKLUGEVAVFLTNDC-OKXUZSIISA-N
MW487.64 g/mol
LogP4.66
Rot. Bonds5

About (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol

(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol (PubChem CID 154471224) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol.

Molecular Properties

Compound Name(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol
PubChem CID154471224
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol
SMILESCO[C@]12C[C@@]3(C[C@]1(C)[C@@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H37NO4/c1-18-5-4-6-21(13-18)26(34)28(2)16-29-17-31(28,35-3)27-30(29)11-12-32(15-19-7-8-19)23(29)14-20-9-10-22(33)25(36-27)24(20)30/h4-6,9-10,13,19,23,26-27,33-34H,7-8,11-12,14-17H2,1-3H3/t23-,26+,27-,28-,29+,30+,31+/m1/s1
InChIKeyKLUGEVAVFLTNDC-OKXUZSIISA-N
XLogP4.66
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol with MolForge

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Related Compounds

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 90306874
(1R,2S,6R,14R,15R,19R)-5-(cyclopropylmethyl)-19-[hydroxy-(3-methylphenyl)methyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 134227671
5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 123840616
(R)-[(1S,2S,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethanol
CID 164946939
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol
CID 134227139
(1R,2S,6R,14R,15S,19R)-5-(cyclopropylmethyl)-19-[(R)-hydroxy(phenyl)methyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71475844
[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methanol
CID 130253267
(1S,2S,6R,15R,16R)-16-tert-butyl-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 158605597
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-methylbutyl]-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 71737865
[(1S,2S,6R,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]-phenylmethanol
CID 90208386
(1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-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 71625028
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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 54152008

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol?
The IUPAC name of (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol (CID 154471224) is (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol.
What is the SMILES notation for (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol?
The canonical SMILES for (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol is CO[C@]12C[C@@]3(C[C@]1(C)[C@@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol?
The InChIKey is KLUGEVAVFLTNDC-OKXUZSIISA-N. The full InChI is InChI=1S/C31H37NO4/c1-18-5-4-6-21(13-18)26(34)28(2)16-29-17-31(28,35-3)27-30(29)11-12-32(15-19-7-8-19)23(29)14-20-9-10-22(33)25(36-27)24(20)30/h4-6,9-10,13,19,23,26-27,33-34H,7-8,11-12,14-17H2,1-3H3/t23-,26+,27-,28-,29+,30+,31+/m1/s1.
What are the key properties of (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol?
(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol has a molecular weight of 487.64 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol is sourced from PubChem (CID 154471224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).