N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide

C27H31NO6 — CID 118726068

IUPACN-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc3cc(C4(O)CCCC4)oc3cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H31NO6/c1-15(29)28-20-8-7-16-12-22(31-2)25(32-3)26(33-4)24(16)19-11-17-13-23(27(30)9-5-6-10-27)34-21(17)14-18(19)20/h11-14,20,30H,5-10H2,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyUSDLBCXINOEURV-FQEVSTJZSA-N
MW465.55 g/mol
LogP5.01
Rot. Bonds5

About N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide

N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide (PubChem CID 118726068) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide.

Molecular Properties

Compound NameN-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide
PubChem CID118726068
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC NameN-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc3cc(C4(O)CCCC4)oc3cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H31NO6/c1-15(29)28-20-8-7-16-12-22(31-2)25(32-3)26(33-4)24(16)19-11-17-13-23(27(30)9-5-6-10-27)34-21(17)14-18(19)20/h11-14,20,30H,5-10H2,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyUSDLBCXINOEURV-FQEVSTJZSA-N
XLogP5.01
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide with MolForge

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Related Compounds

N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117971
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 164524096
N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329153
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 162675966
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide?
The IUPAC name of N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide (CID 118726068) is N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide.
What is the SMILES notation for N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide?
The canonical SMILES for N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1cc3cc(C4(O)CCCC4)oc3cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide?
The InChIKey is USDLBCXINOEURV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31NO6/c1-15(29)28-20-8-7-16-12-22(31-2)25(32-3)26(33-4)24(16)19-11-17-13-23(27(30)9-5-6-10-27)34-21(17)14-18(19)20/h11-14,20,30H,5-10H2,1-4H3,(H,28,29)/t20-/m0/s1.
What are the key properties of N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide?
N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide has a molecular weight of 465.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S)-15-(1-hydroxycyclopentyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]acetamide is sourced from PubChem (CID 118726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).