(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone

C33H39ClN8O7 — CID 131946763

About (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone

(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone (PubChem CID 131946763) has the molecular formula C33H39ClN8O7 and a molecular weight of 695.18 g/mol. Its IUPAC name is (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone.

Molecular Properties

• Compound Name: (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone
• PubChem CID: 131946763
• Molecular Formula: C33H39ClN8O7
• Molecular Weight: 695.18 g/mol
• Exact Mass: 694.26
• IUPAC Name: (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone
• SMILES: C[C@H]1NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2(CC2)NC1=O
• InChI: InChI=1S/C33H39ClN8O7/c1-19-28(44)39-33(11-12-33)32(48)38-27(20(2)43)31(47)37-25(15-21-7-4-3-5-8-21)30(46)35-17-23-18-42(41-40-23)13-6-14-49-26-16-22(34)9-10-24(26)29(45)36-19/h3-5,7-10,16,18-20,25,27,43H,6,11-15,17H2,1-2H3,(H,35,46)(H,36,45)(H,37,47)(H,38,48)(H,39,44)/t19-,20-,25+,27+/m1/s1
• InChIKey: JOPHWMUVTDLCFM-VOHGBHJJSA-N
• XLogP: 0.39
• TPSA: 205.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.18
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone?

The IUPAC name of (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone (CID 131946763) is (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone.

What is the SMILES notation for (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone?

The canonical SMILES for (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone is C[C@H]1NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2(CC2)NC1=O.

What is the InChIKey of (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone?

The InChIKey is JOPHWMUVTDLCFM-VOHGBHJJSA-N. The full InChI is InChI=1S/C33H39ClN8O7/c1-19-28(44)39-33(11-12-33)32(48)38-27(20(2)43)31(47)37-25(15-21-7-4-3-5-8-21)30(46)35-17-23-18-42(41-40-23)13-6-14-49-26-16-22(34)9-10-24(26)29(45)36-19/h3-5,7-10,16,18-20,25,27,43H,6,11-15,17H2,1-2H3,(H,35,46)(H,36,45)(H,37,47)(H,38,48)(H,39,44)/t19-,20-,25+,27+/m1/s1.

What are the key properties of (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone?

(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone has a molecular weight of 695.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone is sourced from PubChem (CID 131946763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).