(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol

C33H30N2O6 — CID 10602748

IUPAC(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol
SMILESO=[N+]([O-])c1cccc(CO[C@@]23Cc4c(oc5ccccc45)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)c1
InChIInChI=1S/C33H30N2O6/c36-25-11-10-21-15-27-33(39-18-20-4-3-5-22(14-20)35(37)38)16-24-23-6-1-2-7-26(23)40-29(24)31-32(33,28(21)30(25)41-31)12-13-34(27)17-19-8-9-19/h1-7,10-11,14,19,27,31,36H,8-9,12-13,15-18H2/t27-,31+,32+,33-/m1/s1
InChIKeyCTMMBUMXYJBMOA-OUDZLNJNSA-N
MW550.61 g/mol
LogP5.97
Rot. Bonds6

About (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol (PubChem CID 10602748) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol
PubChem CID10602748
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol
SMILESO=[N+]([O-])c1cccc(CO[C@@]23Cc4c(oc5ccccc45)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)c1
InChIInChI=1S/C33H30N2O6/c36-25-11-10-21-15-27-33(39-18-20-4-3-5-22(14-20)35(37)38)16-24-23-6-1-2-7-26(23)40-29(24)31-32(33,28(21)30(25)41-31)12-13-34(27)17-19-8-9-19/h1-7,10-11,14,19,27,31,36H,8-9,12-13,15-18H2/t27-,31+,32+,33-/m1/s1
InChIKeyCTMMBUMXYJBMOA-OUDZLNJNSA-N
XLogP5.97
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol with MolForge

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Related Compounds

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
(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-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)-heptaen-16-ol
CID 11456653
(1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol
CID 15975432
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2-methoxy-11-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)-heptaen-16-ol
CID 15977040
N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-nitrobenzamide
CID 57340768
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539274
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10073792
2-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-nitroisoindole-1,3-dione
CID 58603797
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol?
The IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol (CID 10602748) is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol.
What is the SMILES notation for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol?
The canonical SMILES for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol is O=[N+]([O-])c1cccc(CO[C@@]23Cc4c(oc5ccccc45)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)c1.
What is the InChIKey of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol?
The InChIKey is CTMMBUMXYJBMOA-OUDZLNJNSA-N. The full InChI is InChI=1S/C33H30N2O6/c36-25-11-10-21-15-27-33(39-18-20-4-3-5-22(14-20)35(37)38)16-24-23-6-1-2-7-26(23)40-29(24)31-32(33,28(21)30(25)41-31)12-13-34(27)17-19-8-9-19/h1-7,10-11,14,19,27,31,36H,8-9,12-13,15-18H2/t27-,31+,32+,33-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol?
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol has a molecular weight of 550.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-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)-heptaen-16-ol is sourced from PubChem (CID 10602748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).