(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

C31H35NO4 — CID 71475844

IUPAC(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
SMILESCO[C@@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31-/m1/s1
InChIKeyNZCUONOJSJVNOY-YWKPNRCRSA-N
MW485.62 g/mol
LogP4.52
Rot. Bonds5

About (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

(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 (PubChem CID 71475844) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71475844
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name(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
SMILESCO[C@@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31-/m1/s1
InChIKeyNZCUONOJSJVNOY-YWKPNRCRSA-N
XLogP4.52
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethanol
CID 90207327
(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
(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
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 67702563
(1R,2S,6R,19R)-5-(cyclopropylmethyl)-19-(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),9,11,16-tetraen-11-ol
CID 140615662
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
methyl 4-[[(1R,2S,6R,14R,16S)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]amino]-4-oxobut-2-enoate
CID 176731803
[(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)-5-(cyclopropylmethyl)-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-(hydroxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol;sulfane
CID 159988069

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (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?
The InChIKey is NZCUONOJSJVNOY-YWKPNRCRSA-N. The full InChI is InChI=1S/C31H35NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-13,19,23,26-27,33-34H,8-9,14-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.62 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71475844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).