(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one

C27H29NO5 — CID 98474867

IUPAC(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
SMILESCOc1ccc2c(c1OC)[C@@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(OC)ccc(OC)c12
InChIInChI=1S/C27H29NO5/c1-28-13-12-27-22-15(6-7-19(32-4)25(22)33-5)14-20(28)26(27)11-10-16(29)23(27)21-17(30-2)8-9-18(31-3)24(21)26/h6-11,20,23H,12-14H2,1-5H3/t20-,23-,26-,27-/m1/s1
InChIKeyDQTBOURYFPQWFJ-CYPYXQILSA-N
MW447.53 g/mol
LogP3.39
Rot. Bonds4

About (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one

(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one (PubChem CID 98474867) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one.

Molecular Properties

Compound Name(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
PubChem CID98474867
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
SMILESCOc1ccc2c(c1OC)[C@@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(OC)ccc(OC)c12
InChIInChI=1S/C27H29NO5/c1-28-13-12-27-22-15(6-7-19(32-4)25(22)33-5)14-20(28)26(27)11-10-16(29)23(27)21-17(30-2)8-9-18(31-3)24(21)26/h6-11,20,23H,12-14H2,1-5H3/t20-,23-,26-,27-/m1/s1
InChIKeyDQTBOURYFPQWFJ-CYPYXQILSA-N
XLogP3.39
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one with MolForge

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Related Compounds

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CID 68541114
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 135144128
(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
(4R,4aS,7aS,12bS)-4a-bromo-9-methoxy-3,7a-dimethyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 124902167
(1R,2S,6R,14R)-11,15-dimethoxy-5-methyl-13-oxa-5-azaoctacyclo[13.10.2.12,8.01,6.02,14.016,25.018,23.012,28]octacosa-8(28),9,11,16,18,20,22,24,26-nonaene-17,24-diol
CID 91824408
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one?
The IUPAC name of (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one (CID 98474867) is (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one.
What is the SMILES notation for (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one?
The canonical SMILES for (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one is COc1ccc2c(c1OC)[C@@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c(OC)ccc(OC)c12.
What is the InChIKey of (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one?
The InChIKey is DQTBOURYFPQWFJ-CYPYXQILSA-N. The full InChI is InChI=1S/C27H29NO5/c1-28-13-12-27-22-15(6-7-19(32-4)25(22)33-5)14-20(28)26(27)11-10-16(29)23(27)21-17(30-2)8-9-18(31-3)24(21)26/h6-11,20,23H,12-14H2,1-5H3/t20-,23-,26-,27-/m1/s1.
What are the key properties of (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one?
(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one has a molecular weight of 447.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one is sourced from PubChem (CID 98474867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).