(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide

C48H64N4O7S — CID 102509497

IUPAC(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide
SMILESC=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NN4CCN(S(C)(=O)=O)CC4)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
InChIInChI=1S/C48H64N4O7S/c1-26(2)38-41(55)36-35-29(32-25-44(4,5)59-45(6,7)37(32)40(35)54)24-30-31-23-28-14-15-33-46(8,34(53)16-18-47(33,9)48(28,10)42(31)52(38)39(30)36)17-12-13-27(3)43(56)49-50-19-21-51(22-20-50)60(11,57)58/h12-13,17,24-25,28,33-34,37-38,40,53-54H,1,14-16,18-23H2,2-11H3,(H,49,56)/b17-12+,27-13+/t28-,33-,34-,37+,38-,40+,46-,47-,48+/m0/s1
InChIKeyHCBCHKVXSZUBLH-QYLJBAGOSA-N
MW841.13 g/mol
LogP6.71
Rot. Bonds6

About (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide

(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide (PubChem CID 102509497) has the molecular formula C48H64N4O7S and a molecular weight of 841.13 g/mol. Its IUPAC name is (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide
PubChem CID102509497
Molecular FormulaC48H64N4O7S
Molecular Weight841.13 g/mol
Exact Mass840.45
IUPAC Name(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide
SMILESC=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NN4CCN(S(C)(=O)=O)CC4)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
InChIInChI=1S/C48H64N4O7S/c1-26(2)38-41(55)36-35-29(32-25-44(4,5)59-45(6,7)37(32)40(35)54)24-30-31-23-28-14-15-33-46(8,34(53)16-18-47(33,9)48(28,10)42(31)52(38)39(30)36)17-12-13-27(3)43(56)49-50-19-21-51(22-20-50)60(11,57)58/h12-13,17,24-25,28,33-34,37-38,40,53-54H,1,14-16,18-23H2,2-11H3,(H,49,56)/b17-12+,27-13+/t28-,33-,34-,37+,38-,40+,46-,47-,48+/m0/s1
InChIKeyHCBCHKVXSZUBLH-QYLJBAGOSA-N
XLogP6.71
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide (CID 102509497) is (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)NN4CCN(S(C)(=O)=O)CC4)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O.
What is the InChIKey of (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide?
The InChIKey is HCBCHKVXSZUBLH-QYLJBAGOSA-N. The full InChI is InChI=1S/C48H64N4O7S/c1-26(2)38-41(55)36-35-29(32-25-44(4,5)59-45(6,7)37(32)40(35)54)24-30-31-23-28-14-15-33-46(8,34(53)16-18-47(33,9)48(28,10)42(31)52(38)39(30)36)17-12-13-27(3)43(56)49-50-19-21-51(22-20-50)60(11,57)58/h12-13,17,24-25,28,33-34,37-38,40,53-54H,1,14-16,18-23H2,2-11H3,(H,49,56)/b17-12+,27-13+/t28-,33-,34-,37+,38-,40+,46-,47-,48+/m0/s1.
What are the key properties of (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide?
(2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide has a molecular weight of 841.13 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methyl-N-(4-methylsulfonylpiperazin-1-yl)penta-2,4-dienamide is sourced from PubChem (CID 102509497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).