(2R,5S,11S,14S,18E)-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

C28H35N5O5 — CID 72694397

IUPAC(2R,5S,11S,14S,18E)-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)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/b7-5+/t17-,18+,23-,25-/m0/s1
InChIKeyMGYHGMOTCTUOQS-NGJNAYBBSA-N
MW521.62 g/mol
LogP2.40
Rot. Bonds1

About (2R,5S,11S,14S,18E)-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,18E)-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 72694397) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-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,18E)-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 CID72694397
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name(2R,5S,11S,14S,18E)-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)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/b7-5+/t17-,18+,23-,25-/m0/s1
InChIKeyMGYHGMOTCTUOQS-NGJNAYBBSA-N
XLogP2.40
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-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,18E)-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,18E)-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 72694397) is (2R,5S,11S,14S,18E)-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,18E)-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,18E)-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)[C@@H]1NC(=O)C/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,18E)-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 MGYHGMOTCTUOQS-NGJNAYBBSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/b7-5+/t17-,18+,23-,25-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-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,18E)-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 521.62 g/mol, XLogP of 2.40, 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,18E)-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 72694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).