(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

C30H32N2O6 — CID 155916938

IUPAC(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]21
InChIInChI=1S/C30H32N2O6/c1-18(2)37-22-9-6-20(7-10-22)30(35)32-16-23-21-8-12-26(36-3)28(15-21)38-27-14-19(4-11-25(27)33)5-13-29(34)31-24(23)17-32/h4,6-12,14-15,18,23-24,33H,5,13,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
InChIKeyNRRWRKSELQCEGH-BJKOFHAPSA-N
MW516.59 g/mol
LogP4.65
Rot. Bonds4

About (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (PubChem CID 155916938) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

Molecular Properties

Compound Name(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
PubChem CID155916938
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]21
InChIInChI=1S/C30H32N2O6/c1-18(2)37-22-9-6-20(7-10-22)30(35)32-16-23-21-8-12-26(36-3)28(15-21)38-27-14-19(4-11-25(27)33)5-13-29(34)31-24(23)17-32/h4,6-12,14-15,18,23-24,33H,5,13,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
InChIKeyNRRWRKSELQCEGH-BJKOFHAPSA-N
XLogP4.65
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one with MolForge

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Related Compounds

(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916686
(2R,6S)-14-hydroxy-18-methoxy-4-(3-methylimidazole-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155918693
(2R,6S)-14-hydroxy-18-methoxy-4-[2-(3-methoxyphenoxy)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155911113
(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155912065
(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride
CID 155971533
(2R,6S)-14-hydroxy-18-methoxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155915719
(2R,6S)-14-hydroxy-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155913964
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045
(3R,8R)-6-[4-(difluoromethoxy)benzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512330
(2R,6S)-14-hydroxy-4-(oxane-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916554
(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155919213
(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (CID 155916938) is (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.
What is the SMILES notation for (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The canonical SMILES for (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]21.
What is the InChIKey of (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The InChIKey is NRRWRKSELQCEGH-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-18(2)37-22-9-6-20(7-10-22)30(35)32-16-23-21-8-12-26(36-3)28(15-21)38-27-14-19(4-11-25(27)33)5-13-29(34)31-24(23)17-32/h4,6-12,14-15,18,23-24,33H,5,13,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1.
What are the key properties of (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one has a molecular weight of 516.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is sourced from PubChem (CID 155916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).