(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C39H69N5O9 — CID 122177565

IUPAC(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC/C=C\CCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C39H69N5O9/c1-9-11-12-13-14-15-16-17-18-19-28-22-32(47)40-29(20-24(3)4)35(48)42-31(23-45)37(50)44-34(27(8)46)38(51)41-30(21-25(5)6)36(49)43-33(26(7)10-2)39(52)53-28/h15-16,24-31,33-34,45-46H,9-14,17-23H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/b16-15-/t26-,27+,28+,29+,30+,31-,33-,34-/m0/s1
InChIKeyKVAWVAHUEFGSQQ-WGRJLRKYSA-N
MW752.01 g/mol
LogP2.93
Rot. Bonds17

About (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 122177565) has the molecular formula C39H69N5O9 and a molecular weight of 752.01 g/mol. Its IUPAC name is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID122177565
Molecular FormulaC39H69N5O9
Molecular Weight752.01 g/mol
Exact Mass751.51
IUPAC Name(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC/C=C\CCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C39H69N5O9/c1-9-11-12-13-14-15-16-17-18-19-28-22-32(47)40-29(20-24(3)4)35(48)42-31(23-45)37(50)44-34(27(8)46)38(51)41-30(21-25(5)6)36(49)43-33(26(7)10-2)39(52)53-28/h15-16,24-31,33-34,45-46H,9-14,17-23H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/b16-15-/t26-,27+,28+,29+,30+,31-,33-,34-/m0/s1
InChIKeyKVAWVAHUEFGSQQ-WGRJLRKYSA-N
XLogP2.93
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.01
LogP ≤ 52.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 122177565) is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCC/C=C\CCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is KVAWVAHUEFGSQQ-WGRJLRKYSA-N. The full InChI is InChI=1S/C39H69N5O9/c1-9-11-12-13-14-15-16-17-18-19-28-22-32(47)40-29(20-24(3)4)35(48)42-31(23-45)37(50)44-34(27(8)46)38(51)41-30(21-25(5)6)36(49)43-33(26(7)10-2)39(52)53-28/h15-16,24-31,33-34,45-46H,9-14,17-23H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/b16-15-/t26-,27+,28+,29+,30+,31-,33-,34-/m0/s1.
What are the key properties of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 752.01 g/mol, XLogP of 2.93, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(Z)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 122177565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).