(3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one

C39H50ClN5O7S — CID 146599916

About (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one

(3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one (PubChem CID 146599916) has the molecular formula C39H50ClN5O7S and a molecular weight of 768.38 g/mol. Its IUPAC name is (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one.

Molecular Properties

• Compound Name: (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
• PubChem CID: 146599916
• Molecular Formula: C39H50ClN5O7S
• Molecular Weight: 768.38 g/mol
• Exact Mass: 767.31
• IUPAC Name: (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one
• SMILES: COCCN1CCN(CCOc2ccc3nc2OC[C@H]2CC[C@H]2CN2CCCCc4cc(Cl)ccc4COc4ccc(cc42)S(=O)(=O)NC(=O)C3)CC1
• InChI: InChI=1S/C39H50ClN5O7S/c1-49-20-18-43-14-16-44(17-15-43)19-21-50-37-11-9-33-23-38(46)42-53(47,48)34-10-12-36-35(24-34)45(25-29-5-6-31(29)27-52-39(37)41-33)13-3-2-4-28-22-32(40)8-7-30(28)26-51-36/h7-12,22,24,29,31H,2-6,13-21,23,25-27H2,1H3,(H,42,46)/t29-,31+/m0/s1
• InChIKey: XGKVDYKYSMRHIR-IGYGKHONSA-N
• XLogP: 4.57
• TPSA: 122.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.38
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?

The IUPAC name of (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one (CID 146599916) is (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one.

What is the SMILES notation for (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?

The canonical SMILES for (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one is COCCN1CCN(CCOc2ccc3nc2OC[C@H]2CC[C@H]2CN2CCCCc4cc(Cl)ccc4COc4ccc(cc42)S(=O)(=O)NC(=O)C3)CC1.

What is the InChIKey of (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?

The InChIKey is XGKVDYKYSMRHIR-IGYGKHONSA-N. The full InChI is InChI=1S/C39H50ClN5O7S/c1-49-20-18-43-14-16-44(17-15-43)19-21-50-37-11-9-33-23-38(46)42-53(47,48)34-10-12-36-35(24-34)45(25-29-5-6-31(29)27-52-39(37)41-33)13-3-2-4-28-22-32(40)8-7-30(28)26-51-36/h7-12,22,24,29,31H,2-6,13-21,23,25-27H2,1H3,(H,42,46)/t29-,31+/m0/s1.

What are the key properties of (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one?

(3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one has a molecular weight of 768.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-27-chloro-10-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-17,17-dioxo-8,22-dioxa-17λ6-thia-1,16,36-triazahexacyclo[16.15.2.19,13.03,6.021,34.024,29]hexatriaconta-9,11,13(36),18(35),19,21(34),24(29),25,27-nonaen-15-one is sourced from PubChem (CID 146599916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).