(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol

C33H32N2O4 — CID 90957220

IUPAC(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIInChI=1S/C33H32N2O4/c36-24-12-15-35-28-21(7-4-8-22(24)28)23-18-33(38)26-17-20-9-10-25(37)30-27(20)32(33,31(39-30)29(23)35)13-16-34(26)14-11-19-5-2-1-3-6-19/h1-10,24,26,31,36-38H,11-18H2/t24-,26+,31-,32-,33+/m0/s1
InChIKeyDXGCTMXHZRCSTG-BQEMBVEWSA-N
MW520.63 g/mol
LogP4.32
Rot. Bonds3

About (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol

(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol (PubChem CID 90957220) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol.

Molecular Properties

Compound Name(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
PubChem CID90957220
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIInChI=1S/C33H32N2O4/c36-24-12-15-35-28-21(7-4-8-22(24)28)23-18-33(38)26-17-20-9-10-25(37)30-27(20)32(33,31(39-30)29(23)35)13-16-34(26)14-11-19-5-2-1-3-6-19/h1-10,24,26,31,36-38H,11-18H2/t24-,26+,31-,32-,33+/m0/s1
InChIKeyDXGCTMXHZRCSTG-BQEMBVEWSA-N
XLogP4.32
TPSA78.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol 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

(1S,2S,13R,21R)-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10458677
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaoctacyclo[14.9.1.15,9.01,14.02,22.04,13.020,26.012,27]heptacosa-4(13),5,7,9(27),16,18,20(26)-heptaene-2,17-diol
CID 24949532
(1R,2S,13R,21R)-11-benzyl-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 156599075
(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130467441
(3R,15R,16S)-14-(cyclopropylmethyl)-4-oxa-1,14-diazanonacyclo[20.6.2.19,15.02,18.03,11.05,10.011,16.019,29.026,30]hentriaconta-2(18),5,7,9,19(29),20,22(30),23,25-nonaene-6,16-diol
CID 130292073
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 11261114
(1S,2S,13R,21R)-2-methoxy-11-methyl-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 11584556
(1S,2S,10S,15R,23R)-7-fluoro-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol;(1S,2S,10R,15R,23R)-7-fluoro-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol
CID 159081255
(1S,2S,13R,21R)-11-[(4-chlorophenyl)methyl]-22-prop-2-enyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15537897
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15967564
(1S,2S,13R,21R)-11-[(2-aminophenyl)methyl]-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10346565
22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 4429

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol?
The IUPAC name of (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol (CID 90957220) is (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol.
What is the SMILES notation for (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol?
The canonical SMILES for (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol is Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC[C@@H]6O)C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.
What is the InChIKey of (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol?
The InChIKey is DXGCTMXHZRCSTG-BQEMBVEWSA-N. The full InChI is InChI=1S/C33H32N2O4/c36-24-12-15-35-28-21(7-4-8-22(24)28)23-18-33(38)26-17-20-9-10-25(37)30-27(20)32(33,31(39-30)29(23)35)13-16-34(26)14-11-19-5-2-1-3-6-19/h1-10,24,26,31,36-38H,11-18H2/t24-,26+,31-,32-,33+/m0/s1.
What are the key properties of (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol?
(1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol has a molecular weight of 520.63 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,15R,23R)-24-(2-phenylethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5(28),6,8,17,19,21(27)-heptaene-2,10,18-triol is sourced from PubChem (CID 90957220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).