(3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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

C37H64N4O8 — CID 53355570

IUPAC(3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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
SMILESCCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyDOBIBZDFHDCVHA-AVCHBABLSA-N
MW692.94 g/mol
LogP4.18
Rot. Bonds9

About (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 53355570) has the molecular formula C37H64N4O8 and a molecular weight of 692.94 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 CID53355570
Molecular FormulaC37H64N4O8
Molecular Weight692.94 g/mol
Exact Mass692.47
IUPAC Name(3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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
SMILESCCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
InChIInChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyDOBIBZDFHDCVHA-AVCHBABLSA-N
XLogP4.18
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 53355570) is (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.
What is the InChIKey of (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 DOBIBZDFHDCVHA-AVCHBABLSA-N. The full InChI is InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 692.94 g/mol, XLogP of 4.18, 9 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)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-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 53355570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).