[(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate — IUPAC name, SMILES, InChIKey & properties

Name: [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate

[(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate (PubChem CID 161290419) has the molecular formula C57H81N7O11S2 and a molecular weight of 1104.45 g/mol. Its IUPAC name is [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate.

Molecular Properties

Compound Name	[(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
PubChem CID	161290419
Molecular Formula	C57H81N7O11S2
Molecular Weight	1104.45 g/mol
Exact Mass	1103.54
IUPAC Name	[(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
SMILES	CC[C@@H](C)C(=O)N[C@@H](C)C(=O)CCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)CCCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
InChI	InChI=1S/C57H81N7O11S2/c1-8-35(4)47(67)58-36(5)44(66)17-13-25-76-77-26-24-75-52(70)61-60-51(69)57(72)49-56(20-23-64-21-14-19-54(10-3,48(56)64)50(57)68)40-27-41(45(73-7)28-43(40)62(49)6)55(33-74-34-65)30-37-29-53(71,9-2)32-63(31-37)22-18-39-38-15-11-12-16-42(38)59-46(39)55/h11-12,15-16,27-28,34-37,48-50,59,68,71-72H,8-10,13-14,17-26,29-33H2,1-7H3,(H,58,67)(H,60,69)(H,61,70)/t35-,36+,37-,48+,49-,50-,53+,54-,55+,56-,57+/m1/s1
InChIKey	ZLZKCDVGZCLPOB-GOCCVLQCSA-N
XLogP	5.51
TPSA	235.33 Å²
H-Bond Donors	7
H-Bond Acceptors	16
Rotatable Bonds	20
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.45
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate?

The IUPAC name of [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate (CID 161290419) is [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate.

What is the SMILES notation for [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate?

The canonical SMILES for [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate is CC[C@@H](C)C(=O)N[C@@H](C)C(=O)CCCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)CCCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.

What is the InChIKey of [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate?

The InChIKey is ZLZKCDVGZCLPOB-GOCCVLQCSA-N. The full InChI is InChI=1S/C57H81N7O11S2/c1-8-35(4)47(67)58-36(5)44(66)17-13-25-76-77-26-24-75-52(70)61-60-51(69)57(72)49-56(20-23-64-21-14-19-54(10-3,48(56)64)50(57)68)40-27-41(45(73-7)28-43(40)62(49)6)55(33-74-34-65)30-37-29-53(71,9-2)32-63(31-37)22-18-39-38-15-11-12-16-42(38)59-46(39)55/h11-12,15-16,27-28,34-37,48-50,59,68,71-72H,8-10,13-14,17-26,29-33H2,1-7H3,(H,58,67)(H,60,69)(H,61,70)/t35-,36+,37-,48+,49-,50-,53+,54-,55+,56-,57+/m1/s1.

What are the key properties of [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate?

Where does this data come from?

All data for [(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate is sourced from PubChem (CID 161290419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).