(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

C31H42N2O3 — CID 163607072

IUPAC(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESCC[C@]1(c2ccccc2)CC23CCN(CC4CC4)C(Cc4ccc(OC)c(O)c42)[C@@]3(C)CC1NCO
InChIInChI=1S/C31H42N2O3/c1-4-30(23-8-6-5-7-9-23)19-31-14-15-33(18-21-10-11-21)26(29(31,2)17-25(30)32-20-34)16-22-12-13-24(36-3)28(35)27(22)31/h5-9,12-13,21,25-26,32,34-35H,4,10-11,14-20H2,1-3H3/t25?,26?,29-,30-,31?/m1/s1
InChIKeyHCRVXLLJDQHXER-WMVAHYRFSA-N
MW490.69 g/mol
LogP4.74
Rot. Bonds7

About (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (PubChem CID 163607072) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.

Molecular Properties

Compound Name(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
PubChem CID163607072
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESCC[C@]1(c2ccccc2)CC23CCN(CC4CC4)C(Cc4ccc(OC)c(O)c42)[C@@]3(C)CC1NCO
InChIInChI=1S/C31H42N2O3/c1-4-30(23-8-6-5-7-9-23)19-31-14-15-33(18-21-10-11-21)26(29(31,2)17-25(30)32-20-34)16-22-12-13-24(36-3)28(35)27(22)31/h5-9,12-13,21,25-26,32,34-35H,4,10-11,14-20H2,1-3H3/t25?,26?,29-,30-,31?/m1/s1
InChIKeyHCRVXLLJDQHXER-WMVAHYRFSA-N
XLogP4.74
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
CID 163659759
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one
CID 129034801
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(3S)-5-benzyl-20-(cyclopropylmethyl)-15-methoxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-6,16-diol
CID 71509574
(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139068096
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
CID 123945288
[(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

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The IUPAC name of (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (CID 163607072) is (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.
What is the SMILES notation for (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The canonical SMILES for (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is CC[C@]1(c2ccccc2)CC23CCN(CC4CC4)C(Cc4ccc(OC)c(O)c42)[C@@]3(C)CC1NCO.
What is the InChIKey of (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The InChIKey is HCRVXLLJDQHXER-WMVAHYRFSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-4-30(23-8-6-5-7-9-23)19-31-14-15-33(18-21-10-11-21)26(29(31,2)17-25(30)32-20-34)16-22-12-13-24(36-3)28(35)27(22)31/h5-9,12-13,21,25-26,32,34-35H,4,10-11,14-20H2,1-3H3/t25?,26?,29-,30-,31?/m1/s1.
What are the key properties of (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
(10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol has a molecular weight of 490.69 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-17-(cyclopropylmethyl)-13-ethyl-12-(hydroxymethylamino)-4-methoxy-10-methyl-13-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 163607072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).