(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol

C35H34N2O3 — CID 10896723

IUPAC(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
SMILESOc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C35H34N2O3/c38-28-14-13-25-17-29-35(39)18-26-27(24-9-5-2-6-10-24)21-37(20-22-7-3-1-4-8-22)31(26)33-34(35,30(25)32(28)40-33)15-16-36(29)19-23-11-12-23/h1-10,13-14,21,23,29,33,38-39H,11-12,15-20H2/t29-,33+,34+,35-/m1/s1
InChIKeyNCKIFINBXITCQE-OGICNVKRSA-N
MW530.67 g/mol
LogP5.61
Rot. Bonds5

About (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol

(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol (PubChem CID 10896723) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol.

Molecular Properties

Compound Name(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
PubChem CID10896723
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
SMILESOc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C35H34N2O3/c38-28-14-13-25-17-29-35(39)18-26-27(24-9-5-2-6-10-24)21-37(20-22-7-3-1-4-8-22)31(26)33-34(35,30(25)32(28)40-33)15-16-36(29)19-23-11-12-23/h1-10,13-14,21,23,29,33,38-39H,11-12,15-20H2/t29-,33+,34+,35-/m1/s1
InChIKeyNCKIFINBXITCQE-OGICNVKRSA-N
XLogP5.61
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol with MolForge

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Related Compounds

(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,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-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 10505226
(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
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
(21S)-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 3034754
(13R,21R)-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 130292268
(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
ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate
CID 12041054
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
(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,17R,25R)-7-chloro-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54506972

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The IUPAC name of (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol (CID 10896723) is (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol.
What is the SMILES notation for (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The canonical SMILES for (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol is Oc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The InChIKey is NCKIFINBXITCQE-OGICNVKRSA-N. The full InChI is InChI=1S/C35H34N2O3/c38-28-14-13-25-17-29-35(39)18-26-27(24-9-5-2-6-10-24)21-37(20-22-7-3-1-4-8-22)31(26)33-34(35,30(25)32(28)40-33)15-16-36(29)19-23-11-12-23/h1-10,13-14,21,23,29,33,38-39H,11-12,15-20H2/t29-,33+,34+,35-/m1/s1.
What are the key properties of (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol has a molecular weight of 530.67 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-5-phenyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol is sourced from PubChem (CID 10896723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).