(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C29H47N5O7 — CID 162931683

IUPAC(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESC=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20+,21-,23-,24+/m0/s1
InChIKeyXIYSEKITPHTMJT-AIGJZXDYSA-N
MW577.72 g/mol
LogP0.85
Rot. Bonds5

About (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 162931683) has the molecular formula C29H47N5O7 and a molecular weight of 577.72 g/mol. Its IUPAC name is (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID162931683
Molecular FormulaC29H47N5O7
Molecular Weight577.72 g/mol
Exact Mass577.35
IUPAC Name(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESC=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20+,21-,23-,24+/m0/s1
InChIKeyXIYSEKITPHTMJT-AIGJZXDYSA-N
XLogP0.85
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 162931683) is (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is XIYSEKITPHTMJT-AIGJZXDYSA-N. The full InChI is InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20+,21-,23-,24+/m0/s1.
What are the key properties of (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 577.72 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13R,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 162931683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).