(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione

C30H51BN2O4 — CID 173483670

IUPAC(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione
SMILESC/C1=C\CCCCCC[C@@H](B2O[C@@H]3C[C@H](C)C(C)(C)[C@H](C)[C@]3(C)O2)NC(=O)[C@@H]2CCCN2C(=O)CCC1
InChIInChI=1S/C30H51BN2O4/c1-21-14-10-8-7-9-11-17-26(32-28(35)24-16-13-19-33(24)27(34)18-12-15-21)31-36-25-20-22(2)29(4,5)23(3)30(25,6)37-31/h14,22-26H,7-13,15-20H2,1-6H3,(H,32,35)/b21-14+/t22-,23-,24-,25+,26-,30-/m0/s1
InChIKeyONZXDEPJJFMFNL-KGRZMVSYSA-N
MW514.56 g/mol
LogP5.84
Rot. Bonds1

About (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione

(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione (PubChem CID 173483670) has the molecular formula C30H51BN2O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione.

Molecular Properties

Compound Name(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione
PubChem CID173483670
Molecular FormulaC30H51BN2O4
Molecular Weight514.56 g/mol
Exact Mass514.39
IUPAC Name(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione
SMILESC/C1=C\CCCCCC[C@@H](B2O[C@@H]3C[C@H](C)C(C)(C)[C@H](C)[C@]3(C)O2)NC(=O)[C@@H]2CCCN2C(=O)CCC1
InChIInChI=1S/C30H51BN2O4/c1-21-14-10-8-7-9-11-17-26(32-28(35)24-16-13-19-33(24)27(34)18-12-15-21)31-36-25-20-22(2)29(4,5)23(3)30(25,6)37-31/h14,22-26H,7-13,15-20H2,1-6H3,(H,32,35)/b21-14+/t22-,23-,24-,25+,26-,30-/m0/s1
InChIKeyONZXDEPJJFMFNL-KGRZMVSYSA-N
XLogP5.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione with MolForge

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Related Compounds

tert-butyl N-[(3S)-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143689937
3-methyl-3,4,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CID 18338737
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
3,4,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CID 123141221
acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
CID 123929692
(9E,11R,12S,15S)-11-methyl-12-phenyl-6-oxa-1,13-diazabicyclo[13.3.0]octadec-9-ene-2,7,14-trione
CID 73440921
6-methyl-1,8-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-trien-9-one
CID 114240010
tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 70298914
N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
CID 123166112
(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 137381504
10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,18,21-tetrone
CID 137381623
(1S,4R,6S,7Z)-N-methylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163919151

Frequently Asked Questions

What is the IUPAC name of (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione?
The IUPAC name of (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione (CID 173483670) is (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione.
What is the SMILES notation for (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione?
The canonical SMILES for (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione is C/C1=C\CCCCCC[C@@H](B2O[C@@H]3C[C@H](C)C(C)(C)[C@H](C)[C@]3(C)O2)NC(=O)[C@@H]2CCCN2C(=O)CCC1.
What is the InChIKey of (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione?
The InChIKey is ONZXDEPJJFMFNL-KGRZMVSYSA-N. The full InChI is InChI=1S/C30H51BN2O4/c1-21-14-10-8-7-9-11-17-26(32-28(35)24-16-13-19-33(24)27(34)18-12-15-21)31-36-25-20-22(2)29(4,5)23(3)30(25,6)37-31/h14,22-26H,7-13,15-20H2,1-6H3,(H,32,35)/b21-14+/t22-,23-,24-,25+,26-,30-/m0/s1.
What are the key properties of (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione?
(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione has a molecular weight of 514.56 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione is sourced from PubChem (CID 173483670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).