(3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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 15222280

IUPAC(3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)/t18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyHLRYHDDTULAZQQ-MDLMHBAVSA-N
MW591.75 g/mol
LogP1.24
Rot. Bonds6

About (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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 15222280) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID15222280
Molecular FormulaC30H49N5O7
Molecular Weight591.75 g/mol
Exact Mass591.36
IUPAC Name(3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)/t18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyHLRYHDDTULAZQQ-MDLMHBAVSA-N
XLogP1.24
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 15222280) is (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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 HLRYHDDTULAZQQ-MDLMHBAVSA-N. The full InChI is InChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)/t18-,19-,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-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 15222280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).