(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone

C30H39N5O5 — CID 72694602

IUPAC(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H39N5O5/c1-18(2)27-28(37)32-19(3)29(38)35-14-8-10-25(34-35)30(39)40-20(4)21-12-13-22-17-31-24(16-23(22)15-21)9-6-5-7-11-26(36)33-27/h6,9,12-13,15-20,25,27,34H,5,7-8,10-11,14H2,1-4H3,(H,32,37)(H,33,36)/b9-6+/t19-,20+,25-,27-/m0/s1
InChIKeyBQEAOERYMQZQTN-YNUKXHTMSA-N
MW549.67 g/mol
LogP3.18
Rot. Bonds1

About (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone (PubChem CID 72694602) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
PubChem CID72694602
Molecular FormulaC30H39N5O5
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H39N5O5/c1-18(2)27-28(37)32-19(3)29(38)35-14-8-10-25(34-35)30(39)40-20(4)21-12-13-22-17-31-24(16-23(22)15-21)9-6-5-7-11-26(36)33-27/h6,9,12-13,15-20,25,27,34H,5,7-8,10-11,14H2,1-4H3,(H,32,37)(H,33,36)/b9-6+/t19-,20+,25-,27-/m0/s1
InChIKeyBQEAOERYMQZQTN-YNUKXHTMSA-N
XLogP3.18
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-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,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone (CID 72694602) is (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)CCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone?
The InChIKey is BQEAOERYMQZQTN-YNUKXHTMSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-18(2)27-28(37)32-19(3)29(38)35-14-8-10-25(34-35)30(39)40-20(4)21-12-13-22-17-31-24(16-23(22)15-21)9-6-5-7-11-26(36)33-27/h6,9,12-13,15-20,25,27,34H,5,7-8,10-11,14H2,1-4H3,(H,32,37)(H,33,36)/b9-6+/t19-,20+,25-,27-/m0/s1.
What are the key properties of (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone has a molecular weight of 549.67 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).