(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 156580993

IUPAC(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C29H47N5O7/c1-10-11-20-27(38)34-15-13-18(6)24(34)26(37)31-22(16(2)3)28(39)33(9)23(17(4)5)29(40)32(8)19(7)25(36)30-14-12-21(35)41-20/h10,16-20,22-24H,1,11-15H2,2-9H3,(H,30,36)(H,31,37)/t18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyTVGZKWSSPBHXOE-IIYMCBDZSA-N
MW577.72 g/mol
LogP0.70
Rot. Bonds4

About (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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

(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 156580993) has the molecular formula C29H47N5O7 and a molecular weight of 577.72 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 CID156580993
Molecular FormulaC29H47N5O7
Molecular Weight577.72 g/mol
Exact Mass577.35
IUPAC Name(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C29H47N5O7/c1-10-11-20-27(38)34-15-13-18(6)24(34)26(37)31-22(16(2)3)28(39)33(9)23(17(4)5)29(40)32(8)19(7)25(36)30-14-12-21(35)41-20/h10,16-20,22-24H,1,11-15H2,2-9H3,(H,30,36)(H,31,37)/t18-,19-,20+,22-,23-,24-/m0/s1
InChIKeyTVGZKWSSPBHXOE-IIYMCBDZSA-N
XLogP0.70
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 156580993) is (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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(C)C)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O.
What is the InChIKey of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 TVGZKWSSPBHXOE-IIYMCBDZSA-N. The full InChI is InChI=1S/C29H47N5O7/c1-10-11-20-27(38)34-15-13-18(6)24(34)26(37)31-22(16(2)3)28(39)33(9)23(17(4)5)29(40)32(8)19(7)25(36)30-14-12-21(35)41-20/h10,16-20,22-24H,1,11-15H2,2-9H3,(H,30,36)(H,31,37)/t18-,19-,20+,22-,23-,24-/m0/s1.
What are the key properties of (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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?
(3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S,19S,20S)-10,11,14,20-tetramethyl-13,16-di(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 156580993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).