(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C30H39N5O5 — CID 123342412

IUPAC(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC[C@@H]1C=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H39N5O5/c1-6-20-11-12-24-15-23-14-21(9-10-22(23)16-31-24)19(5)40-30(39)25-8-7-13-35(34-25)29(38)18(4)32-28(37)26(17(2)3)33-27(20)36/h9-12,14-20,25-26,34H,6-8,13H2,1-5H3,(H,32,37)(H,33,36)/t18-,19+,20+,25-,26-/m0/s1
InChIKeyQBTFWSMDKYKULY-PJBIFLKRSA-N
MW549.67 g/mol
LogP3.03
Rot. Bonds2

About (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 123342412) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID123342412
Molecular FormulaC30H39N5O5
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESCC[C@@H]1C=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H39N5O5/c1-6-20-11-12-24-15-23-14-21(9-10-22(23)16-31-24)19(5)40-30(39)25-8-7-13-35(34-25)29(38)18(4)32-28(37)26(17(2)3)33-27(20)36/h9-12,14-20,25-26,34H,6-8,13H2,1-5H3,(H,32,37)(H,33,36)/t18-,19+,20+,25-,26-/m0/s1
InChIKeyQBTFWSMDKYKULY-PJBIFLKRSA-N
XLogP3.03
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 123342412) is (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is CC[C@@H]1C=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is QBTFWSMDKYKULY-PJBIFLKRSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-6-20-11-12-24-15-23-14-21(9-10-22(23)16-31-24)19(5)40-30(39)25-8-7-13-35(34-25)29(38)18(4)32-28(37)26(17(2)3)33-27(20)36/h9-12,14-20,25-26,34H,6-8,13H2,1-5H3,(H,32,37)(H,33,36)/t18-,19+,20+,25-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 549.67 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123342412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).