2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

C73H83F2N13O16 — CID 160896798

About 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (PubChem CID 160896798) has the molecular formula C73H83F2N13O16 and a molecular weight of 1436.54 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• PubChem CID: 160896798
• Molecular Formula: C73H83F2N13O16
• Molecular Weight: 1436.54 g/mol
• Exact Mass: 1435.60
• IUPAC Name: 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• SMILES: CC(=O)C[C@H]1CCCNC(=O)COc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C73H83F2N13O16/c1-39(89)24-44-6-4-21-78-63(93)38-104-51-15-9-42(10-16-51)26-57(65(76)96)87-72(103)73(3)20-5-23-88(73)71(102)60(27-41-7-13-50(90)14-8-41)86-68(99)45(25-43-19-22-77-34-43)30-61(91)56(33-64(94)95)84-70(101)59(29-47-36-80-55-18-12-49(75)32-53(47)55)85-69(100)58(28-46-35-79-54-17-11-48(74)31-52(46)54)83-62(92)37-81-66(97)40(2)82-67(44)98/h7-18,22,31-32,34-36,40,44-45,56-60,79-80,90H,4-6,19-21,23-30,33,37-38H2,1-3H3,(H2,76,96)(H,78,93)(H,81,97)(H,82,98)(H,83,92)(H,84,101)(H,85,100)(H,86,99)(H,87,103)(H,94,95)/t40-,44+,45+,56-,57-,58-,59-,60-,73-/m0/s1
• InChIKey: SOZCVGXOECOZSI-ZUHGIJQMSA-N
• XLogP: 2.50
• TPSA: 441.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (CID 160896798) is 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is CC(=O)C[C@H]1CCCNC(=O)COc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The InChIKey is SOZCVGXOECOZSI-ZUHGIJQMSA-N. The full InChI is InChI=1S/C73H83F2N13O16/c1-39(89)24-44-6-4-21-78-63(93)38-104-51-15-9-42(10-16-51)26-57(65(76)96)87-72(103)73(3)20-5-23-88(73)71(102)60(27-41-7-13-50(90)14-8-41)86-68(99)45(25-43-19-22-77-34-43)30-61(91)56(33-64(94)95)84-70(101)59(29-47-36-80-55-18-12-49(75)32-53(47)55)85-69(100)58(28-46-35-79-54-17-11-48(74)31-52(46)54)83-62(92)37-81-66(97)40(2)82-67(44)98/h7-18,22,31-32,34-36,40,44-45,56-60,79-80,90H,4-6,19-21,23-30,33,37-38H2,1-3H3,(H2,76,96)(H,78,93)(H,81,97)(H,82,98)(H,83,92)(H,84,101)(H,85,100)(H,86,99)(H,87,103)(H,94,95)/t40-,44+,45+,56-,57-,58-,59-,60-,73-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid has a molecular weight of 1436.54 g/mol, XLogP of 2.50, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15R,18S,21S,24S,30S,33R)-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,38-decaoxo-33-(2-oxopropyl)-15-(3H-pyrrol-4-ylmethyl)-40-oxa-4,10,13,19,22,25,28,31,37-nonazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is sourced from PubChem (CID 160896798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).