(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

C37H59BrN4O8 — CID 53355336

IUPAC(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILESCC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyWWYBIFCBAWCPFI-AVCHBABLSA-N
MW767.80 g/mol
LogP4.13
Rot. Bonds8

About (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 53355336) has the molecular formula C37H59BrN4O8 and a molecular weight of 767.80 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
PubChem CID53355336
Molecular FormulaC37H59BrN4O8
Molecular Weight767.80 g/mol
Exact Mass766.35
IUPAC Name(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILESCC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyWWYBIFCBAWCPFI-AVCHBABLSA-N
XLogP4.13
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone with MolForge

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Related Compounds

Veraguamide E
CID 53355451
Viridamide A
CID 25111596
Veraguamide B
CID 53355337
(3R,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 71449228
Veraguamide D
CID 53355450
Companeramide A
CID 122177432
Companeramide B
CID 122177433
Veraguamide C
CID 53355338
Veraguamide G
CID 53355453
ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate
CID 54584261
Veraguamide K
CID 54587194
Veraguamide I, (rel)-
CID 53355570

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 53355336) is (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.
What is the SMILES notation for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The canonical SMILES for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
The InChIKey is WWYBIFCBAWCPFI-AVCHBABLSA-N. The full InChI is InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?
(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone has a molecular weight of 767.80 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is sourced from PubChem (CID 53355336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).