(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol

C26H35NO4 — CID 121300761

IUPAC(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol
SMILESCCCC(C)(O)C12C[C@@]34C[C@]15C(C31CCN(C)[C@@H]4Cc3ccc(OC)c(O)c31)[C@@]25OC
InChIInChI=1S/C26H35NO4/c1-6-9-21(2,29)25-14-22-13-24(25)20(26(24,25)31-5)23(22)10-11-27(3)17(22)12-15-7-8-16(30-4)19(28)18(15)23/h7-8,17,20,28-29H,6,9-14H2,1-5H3/t17-,20?,21?,22-,23?,24+,25?,26+/m1/s1
InChIKeyQYISZLQUQDQRTA-HIIBXMDNSA-N
MW425.57 g/mol
LogP3.25
Rot. Bonds5

About (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol

(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol (PubChem CID 121300761) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol.

Molecular Properties

Compound Name(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol
PubChem CID121300761
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol
SMILESCCCC(C)(O)C12C[C@@]34C[C@]15C(C31CCN(C)[C@@H]4Cc3ccc(OC)c(O)c31)[C@@]25OC
InChIInChI=1S/C26H35NO4/c1-6-9-21(2,29)25-14-22-13-24(25)20(26(24,25)31-5)23(22)10-11-27(3)17(22)12-15-7-8-16(30-4)19(28)18(15)23/h7-8,17,20,28-29H,6,9-14H2,1-5H3/t17-,20?,21?,22-,23?,24+,25?,26+/m1/s1
InChIKeyQYISZLQUQDQRTA-HIIBXMDNSA-N
XLogP3.25
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-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

1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
CID 88562371
(1S,2S,6R,14R,15S,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-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 58480455
2-[(1R,2S,6R,14S,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]propan-2-ol
CID 98475293
2-[(1S,14S,15S)-11,15-dimethoxy-5-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]pentan-2-ol;oxalic acid
CID 42606273
(2R)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3-methylbutan-2-ol
CID 100957805
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
2-(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)-3,3-dimethylbutan-2-ol
CID 13324133
2-[(2S,6R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 10433431
(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 13324137
(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
CID 4675360
19-(2-hydroxypentan-2-yl)-15-methoxy-5-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 518962
(1R,2S,6R,14R,15S,19R)-19-[(2S)-2-hydroxypentan-2-yl]-15-methoxy-5-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 155293184

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol?
The IUPAC name of (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol (CID 121300761) is (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol.
What is the SMILES notation for (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol?
The canonical SMILES for (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol is CCCC(C)(O)C12C[C@@]34C[C@]15C(C31CCN(C)[C@@H]4Cc3ccc(OC)c(O)c31)[C@@]25OC.
What is the InChIKey of (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol?
The InChIKey is QYISZLQUQDQRTA-HIIBXMDNSA-N. The full InChI is InChI=1S/C26H35NO4/c1-6-9-21(2,29)25-14-22-13-24(25)20(26(24,25)31-5)23(22)10-11-27(3)17(22)12-15-7-8-16(30-4)19(28)18(15)23/h7-8,17,20,28-29H,6,9-14H2,1-5H3/t17-,20?,21?,22-,23?,24+,25?,26+/m1/s1.
What are the key properties of (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol?
(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol has a molecular weight of 425.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 121300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).