(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione

C33H39N5O4 — CID 118545435

IUPAC(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione
SMILESC=C1Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1
InChIInChI=1S/C33H39N5O4/c1-19(2)30-31(39)36-21(4)32(40)38-13-7-10-28(37-38)33(41)42-22(5)24-11-12-26-18-34-29(17-27(26)16-24)25-9-6-8-23(15-25)14-20(3)35-30/h6,8-9,11-12,15-19,21-22,28,30,35,37H,3,7,10,13-14H2,1-2,4-5H3,(H,36,39)/t21-,22+,28-,30-/m0/s1
InChIKeyJAKCIEQWUXCNBW-VVEQFUGLSA-N
MW569.71 g/mol
LogP4.19
Rot. Bonds1

About (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione

(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione (PubChem CID 118545435) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione.

Molecular Properties

Compound Name(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione
PubChem CID118545435
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Name(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione
SMILESC=C1Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1
InChIInChI=1S/C33H39N5O4/c1-19(2)30-31(39)36-21(4)32(40)38-13-7-10-28(37-38)33(41)42-22(5)24-11-12-26-18-34-29(17-27(26)16-24)25-9-6-8-23(15-25)14-20(3)35-30/h6,8-9,11-12,15-19,21-22,28,30,35,37H,3,7,10,13-14H2,1-2,4-5H3,(H,36,39)/t21-,22+,28-,30-/m0/s1
InChIKeyJAKCIEQWUXCNBW-VVEQFUGLSA-N
XLogP4.19
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione?
The IUPAC name of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione (CID 118545435) is (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione.
What is the SMILES notation for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione?
The canonical SMILES for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione is C=C1Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.
What is the InChIKey of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione?
The InChIKey is JAKCIEQWUXCNBW-VVEQFUGLSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-19(2)30-31(39)36-21(4)32(40)38-13-7-10-28(37-38)33(41)42-22(5)24-11-12-26-18-34-29(17-27(26)16-24)25-9-6-8-23(15-25)14-20(3)35-30/h6,8-9,11-12,15-19,21-22,28,30,35,37H,3,7,10,13-14H2,1-2,4-5H3,(H,36,39)/t21-,22+,28-,30-/m0/s1.
What are the key properties of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione?
(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione has a molecular weight of 569.71 g/mol, XLogP of 4.19, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-11,14,20-trione is sourced from PubChem (CID 118545435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).