(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane

C41H67N7O10 — CID 177053290

IUPAC(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane
SMILESCC.CC1COC(=O)C(C2CCCC2)N(C)C(=O)[C@@H]2C/C=C\C[C@@H](C(=O)N(C)C(C3CCCC3)C(=O)OCC(N)C(=O)NC(C)C(=O)N2C)N(C)C(=O)C(C)NC1=O
InChIInChI=1S/C39H61N7O10.C2H6/c1-22-20-55-38(53)30(25-14-8-9-15-25)45(6)36(51)29-19-13-12-18-28(43(4)34(49)23(2)41-32(22)47)37(52)46(7)31(26-16-10-11-17-26)39(54)56-21-27(40)33(48)42-24(3)35(50)44(29)5;1-2/h12-13,22-31H,8-11,14-21,40H2,1-7H3,(H,41,47)(H,42,48);1-2H3/b13-12-;/t22?,23?,24?,27?,28-,29-,30?,31?;/m0./s1
InChIKeyZBECWLPQDLSCNX-YLICYRMTSA-N
MW818.03 g/mol
LogP1.12
Rot. Bonds2

About (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane

(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane (PubChem CID 177053290) has the molecular formula C41H67N7O10 and a molecular weight of 818.03 g/mol. Its IUPAC name is (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane.

Molecular Properties

Compound Name(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane
PubChem CID177053290
Molecular FormulaC41H67N7O10
Molecular Weight818.03 g/mol
Exact Mass817.49
IUPAC Name(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane
SMILESCC.CC1COC(=O)C(C2CCCC2)N(C)C(=O)[C@@H]2C/C=C\C[C@@H](C(=O)N(C)C(C3CCCC3)C(=O)OCC(N)C(=O)NC(C)C(=O)N2C)N(C)C(=O)C(C)NC1=O
InChIInChI=1S/C39H61N7O10.C2H6/c1-22-20-55-38(53)30(25-14-8-9-15-25)45(6)36(51)29-19-13-12-18-28(43(4)34(49)23(2)41-32(22)47)37(52)46(7)31(26-16-10-11-17-26)39(54)56-21-27(40)33(48)42-24(3)35(50)44(29)5;1-2/h12-13,22-31H,8-11,14-21,40H2,1-7H3,(H,41,47)(H,42,48);1-2H3/b13-12-;/t22?,23?,24?,27?,28-,29-,30?,31?;/m0./s1
InChIKeyZBECWLPQDLSCNX-YLICYRMTSA-N
XLogP1.12
TPSA218.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane with MolForge

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Related Compounds

N-[(1S,4S,7R,11S,14S,17S,20R,24S,28Z)-20-amino-11,24-dicyclopentyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
CID 177053363
N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
CID 177053354
(1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone
CID 162393510
(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
CID 59686819
6-cyclohexyl-3-cyclopropyl-1-methylpiperazine-2,5-dione
CID 64886585
N-[(1S,14S,28Z)-20-[[3-amino-5,6-bis(ethenyl)pyrazine-2-carbonyl]amino]-11,24-di(butan-2-yl)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
CID 177053307
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
1-(cyclopentylmethyl)-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 64874680
(3S,6S,9S,12S,15R)-1,3,4,6,7,9,10,12,15-nonamethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102149567
1-(1-cyclohexylethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64969249
N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide
CID 163037767
1-cyclopentyl-3-methyl-6-phenylpiperazine-2,5-dione
CID 64958331

Frequently Asked Questions

What is the IUPAC name of (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane?
The IUPAC name of (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane (CID 177053290) is (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane.
What is the SMILES notation for (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane?
The canonical SMILES for (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane is CC.CC1COC(=O)C(C2CCCC2)N(C)C(=O)[C@@H]2C/C=C\C[C@@H](C(=O)N(C)C(C3CCCC3)C(=O)OCC(N)C(=O)NC(C)C(=O)N2C)N(C)C(=O)C(C)NC1=O.
What is the InChIKey of (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane?
The InChIKey is ZBECWLPQDLSCNX-YLICYRMTSA-N. The full InChI is InChI=1S/C39H61N7O10.C2H6/c1-22-20-55-38(53)30(25-14-8-9-15-25)45(6)36(51)29-19-13-12-18-28(43(4)34(49)23(2)41-32(22)47)37(52)46(7)31(26-16-10-11-17-26)39(54)56-21-27(40)33(48)42-24(3)35(50)44(29)5;1-2/h12-13,22-31H,8-11,14-21,40H2,1-7H3,(H,41,47)(H,42,48);1-2H3/b13-12-;/t22?,23?,24?,27?,28-,29-,30?,31?;/m0./s1.
What are the key properties of (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane?
(1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane has a molecular weight of 818.03 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,28Z)-7-amino-11,24-dicyclopentyl-2,4,12,15,17,20,25-heptamethyl-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-ene-3,6,10,13,16,19,23,26-octone;ethane is sourced from PubChem (CID 177053290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).