2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide

C37H52N10O13 — CID 155453550

About 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide

2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide (PubChem CID 155453550) has the molecular formula C37H52N10O13 and a molecular weight of 844.88 g/mol. Its IUPAC name is 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide
• PubChem CID: 155453550
• Molecular Formula: C37H52N10O13
• Molecular Weight: 844.88 g/mol
• Exact Mass: 844.37
• IUPAC Name: 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide
• SMILES: CC[C@H](C)C1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(O)ccc34)OC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C1N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C37H52N10O13/c1-4-15(2)29-34(57)40-10-27(53)41-23-14-60-36-19(18-6-5-17(49)7-20(18)44-36)8-21(32(55)39-11-28(54)45-29)42-35(58)30(16(3)25(51)13-48)46-31-24(50)12-47(31)37(59)22(9-26(38)52)43-33(23)56/h5-7,15-16,21-25,29-31,44,46,48-51H,4,8-14H2,1-3H3,(H2,38,52)(H,39,55)(H,40,57)(H,41,53)(H,42,58)(H,43,56)(H,45,54)/t15-,16-,21+,22-,23-,24-,25-,29?,30-,31?/m0/s1
• InChIKey: NQLQCDURCSERDC-HRZSUFBBSA-N
• XLogP: -5.61
• TPSA: 355.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.88
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide?

The IUPAC name of 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide (CID 155453550) is 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide.

What is the SMILES notation for 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide?

The canonical SMILES for 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide is CC[C@H](C)C1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(O)ccc34)OC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C1N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide?

The InChIKey is NQLQCDURCSERDC-HRZSUFBBSA-N. The full InChI is InChI=1S/C37H52N10O13/c1-4-15(2)29-34(57)40-10-27(53)41-23-14-60-36-19(18-6-5-17(49)7-20(18)44-36)8-21(32(55)39-11-28(54)45-29)42-35(58)30(16(3)25(51)13-48)46-31-24(50)12-47(31)37(59)22(9-26(38)52)43-33(23)56/h5-7,15-16,21-25,29-31,44,46,48-51H,4,8-14H2,1-3H3,(H2,38,52)(H,39,55)(H,40,57)(H,41,53)(H,42,58)(H,43,56)(H,45,54)/t15-,16-,21+,22-,23-,24-,25-,29?,30-,31?/m0/s1.

What are the key properties of 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide?

2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide has a molecular weight of 844.88 g/mol, XLogP of -5.61, 7 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,14S,17S,21S,24S)-32-[(2S)-butan-2-yl]-24-[(2R,3R)-3,4-dihydroxybutan-2-yl]-7,21-dihydroxy-15,18,25,27,30,33,36-heptaoxo-12-oxa-10,16,19,23,26,28,31,34,37-nonazapentacyclo[12.12.11.03,11.04,9.019,22]heptatriaconta-3(11),4(9),5,7-tetraen-17-yl]acetamide is sourced from PubChem (CID 155453550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).