(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone

C37H47N9O7 — CID 131899006

About (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone

(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone (PubChem CID 131899006) has the molecular formula C37H47N9O7 and a molecular weight of 729.84 g/mol. Its IUPAC name is (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone.

Molecular Properties

• Compound Name: (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
• PubChem CID: 131899006
• Molecular Formula: C37H47N9O7
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.36
• IUPAC Name: (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1(CC1)NC(=O)[C@@H]1C[C@@H](CN1C)NC2=O
• InChI: InChI=1S/C37H47N9O7/c1-22-10-11-27-30(16-22)53-15-7-14-46-21-26(43-44-46)19-38-33(49)28(17-24-8-5-4-6-9-24)40-35(51)31(23(2)47)41-36(52)37(12-13-37)42-34(50)29-18-25(20-45(29)3)39-32(27)48/h4-6,8-11,16,21,23,25,28-29,31,47H,7,12-15,17-20H2,1-3H3,(H,38,49)(H,39,48)(H,40,51)(H,41,52)(H,42,50)/t23-,25+,28+,29+,31+/m1/s1
• InChIKey: NJWHDYLWJFRGHI-FPOOVHJASA-N
• XLogP: -0.27
• TPSA: 208.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone?

The IUPAC name of (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone (CID 131899006) is (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone.

What is the SMILES notation for (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone?

The canonical SMILES for (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone is Cc1ccc2c(c1)OCCCn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1(CC1)NC(=O)[C@@H]1C[C@@H](CN1C)NC2=O.

What is the InChIKey of (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone?

The InChIKey is NJWHDYLWJFRGHI-FPOOVHJASA-N. The full InChI is InChI=1S/C37H47N9O7/c1-22-10-11-27-30(16-22)53-15-7-14-46-21-26(43-44-46)19-38-33(49)28(17-24-8-5-4-6-9-24)40-35(51)31(23(2)47)41-36(52)37(12-13-37)42-34(50)29-18-25(20-45(29)3)39-32(27)48/h4-6,8-11,16,21,23,25,28-29,31,47H,7,12-15,17-20H2,1-3H3,(H,38,49)(H,39,48)(H,40,51)(H,41,52)(H,42,50)/t23-,25+,28+,29+,31+/m1/s1.

What are the key properties of (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone?

(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone has a molecular weight of 729.84 g/mol, XLogP of -0.27, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone is sourced from PubChem (CID 131899006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).