(1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C35H49N5O7 — CID 129154465

About (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

(1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 129154465) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 129154465
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.36
• IUPAC Name: (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCCN(C(C)=O)[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H49N5O7/c1-20-29-19-40(30(20)21(2)41)33(43)31(35(4,5)6)38-34(44)47-28-14-11-17-39(22(3)42)27(28)13-10-8-9-12-25-32(46-29)37-26-18-23(45-7)15-16-24(26)36-25/h15-16,18,20,27-31H,8-14,17,19H2,1-7H3,(H,38,44)/t20-,27+,28-,29+,30+,31-/m1/s1
• InChIKey: LHPPCPUFICCFEF-ULWUQWGFSA-N
• XLogP: 4.46
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 129154465) is (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCCN(C(C)=O)[C@H]2CCCCC3)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is LHPPCPUFICCFEF-ULWUQWGFSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-20-29-19-40(30(20)21(2)41)33(43)31(35(4,5)6)38-34(44)47-28-14-11-17-39(22(3)42)27(28)13-10-8-9-12-25-32(46-29)37-26-18-23(45-7)15-16-24(26)36-25/h15-16,18,20,27-31H,8-14,17,19H2,1-7H3,(H,38,44)/t20-,27+,28-,29+,30+,31-/m1/s1.

What are the key properties of (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

(1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 651.81 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,23R,27S,30S,31S)-19,30-diacetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,19,26,29-pentazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 129154465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).