(3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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

C30H49N5O7 — CID 177467314

About (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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 177467314) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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: 177467314
• Molecular Formula: C30H49N5O7
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.36
• IUPAC Name: (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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
• SMILES: C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
• InChI: InChI=1S/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21-,23-,24?,25-/m0/s1
• InChIKey: GZRXQMYGOOOMFR-MEJXIWAFSA-N
• XLogP: 1.09
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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 177467314) is (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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(C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O.

What is the InChIKey of (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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 GZRXQMYGOOOMFR-MEJXIWAFSA-N. The full InChI is InChI=1S/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21-,23-,24?,25-/m0/s1.

What are the key properties of (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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 591.75 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-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 177467314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).