(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

C30H36N2O4 — CID 71509574

IUPAC(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
SMILESCOc1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C12CCC1(O)C3C(CN1Cc1ccccc1)O2
InChIInChI=1S/C30H36N2O4/c1-35-22-10-9-21-15-24-29-11-12-30(34)27(23(36-29)18-32(30)17-19-5-3-2-4-6-19)28(29,25(21)26(22)33)13-14-31(24)16-20-7-8-20/h2-6,9-10,20,23-24,27,33-34H,7-8,11-18H2,1H3
InChIKeyBUDVYMUGSUFKBO-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.43
Rot. Bonds5

About (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

(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 (PubChem CID 71509574) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71509574
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(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
SMILESCOc1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C12CCC1(O)C3C(CN1Cc1ccccc1)O2
InChIInChI=1S/C30H36N2O4/c1-35-22-10-9-21-15-24-29-11-12-30(34)27(23(36-29)18-32(30)17-19-5-3-2-4-6-19)28(29,25(21)26(22)33)13-14-31(24)16-20-7-8-20/h2-6,9-10,20,23-24,27,33-34H,7-8,11-18H2,1H3
InChIKeyBUDVYMUGSUFKBO-UHFFFAOYSA-N
XLogP3.43
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384805
(1R,2S,6R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384803
(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
(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
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-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-triol
CID 10508302
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(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
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90384541
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C12CCC1(O)C3C(CN1Cc1ccccc1)O2.
What is the InChIKey of (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?
The InChIKey is BUDVYMUGSUFKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-35-22-10-9-21-15-24-29-11-12-30(34)27(23(36-29)18-32(30)17-19-5-3-2-4-6-19)28(29,25(21)26(22)33)13-14-31(24)16-20-7-8-20/h2-6,9-10,20,23-24,27,33-34H,7-8,11-18H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 488.63 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71509574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).