(1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine

C72H90Cl2I2N10O23 — CID 90942033

About (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine

(1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine (PubChem CID 90942033) has the molecular formula C72H90Cl2I2N10O23 and a molecular weight of 1788.27 g/mol. Its IUPAC name is (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine.

Molecular Properties

• Compound Name: (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine
• PubChem CID: 90942033
• Molecular Formula: C72H90Cl2I2N10O23
• Molecular Weight: 1788.27 g/mol
• Exact Mass: 1786.36
• IUPAC Name: (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine
• SMILES: CNC(CC(C)C)C(=O)NC(C(=O)NC(CC(N)=O)C(C)=O)C(O)c1ccc(Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(N(C)C)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3N)c3ccc(O)c(c3)-c3c(cc(O)c(C)c3O)C(C(=O)N(C)C)NC2=O)c(Cl)c1.II
• InChI: InChI=1S/C72H90Cl2N10O23.I2/c1-28(2)18-41(77-7)65(96)81-55(68(99)78-40(30(4)86)25-49(75)89)58(91)33-13-16-44(38(73)20-33)103-46-22-35-23-47(62(46)107-71-63(61(94)60(93)48(27-85)105-71)106-50-26-72(6,84(10)11)64(95)31(5)102-50)104-45-17-14-34(21-39(45)74)59(92)56-69(100)80-54(70(101)83(8)9)37-24-43(88)29(3)57(90)51(37)36-19-32(12-15-42(36)87)53(67(98)82-56)79-66(97)52(35)76;1-2/h12-17,19-24,28,31,40-41,48,50,52-56,58-61,63-64,71,77,85,87-88,90-95H,18,25-27,76H2,1-11H3,(H2,75,89)(H,78,99)(H,79,97)(H,80,100)(H,81,96)(H,82,98)
• InChIKey: MPLCBCAPHOEGBZ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 504.71 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.27
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine?

The IUPAC name of (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine (CID 90942033) is (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine.

What is the SMILES notation for (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine?

The canonical SMILES for (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine is CNC(CC(C)C)C(=O)NC(C(=O)NC(CC(N)=O)C(C)=O)C(O)c1ccc(Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(N(C)C)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3N)c3ccc(O)c(c3)-c3c(cc(O)c(C)c3O)C(C(=O)N(C)C)NC2=O)c(Cl)c1.II.

What is the InChIKey of (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine?

The InChIKey is MPLCBCAPHOEGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90Cl2N10O23.I2/c1-28(2)18-41(77-7)65(96)81-55(68(99)78-40(30(4)86)25-49(75)89)58(91)33-13-16-44(38(73)20-33)103-46-22-35-23-47(62(46)107-71-63(61(94)60(93)48(27-85)105-71)106-50-26-72(6,84(10)11)64(95)31(5)102-50)104-45-17-14-34(21-39(45)74)59(92)56-69(100)80-54(70(101)83(8)9)37-24-43(88)29(3)57(90)51(37)36-19-32(12-15-42(36)87)53(67(98)82-56)79-66(97)52(35)76;1-2/h12-17,19-24,28,31,40-41,48,50,52-56,58-61,63-64,71,77,85,87-88,90-95H,18,25-27,76H2,1-11H3,(H2,75,89)(H,78,99)(H,79,97)(H,80,100)(H,81,96)(H,82,98);.

What are the key properties of (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine?

(1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine has a molecular weight of 1788.27 g/mol, XLogP of 3.21, 21 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13S,16S,17R,28R)-28-amino-25-[4-[(1R)-3-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-1-hydroxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-3-oxopropyl]-2-chlorophenoxy]-20-chloro-24-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10,17-tetrahydroxy-N,N,9-trimethyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaene-13-carboxamide;molecular iodine is sourced from PubChem (CID 90942033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).