13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol

C28H28N4O11 — CID 143143898

IUPAC13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol
SMILESCO.O=C1c2c(c3c4ccc(O)cc4n(C(O)/C(O)=C(/O)CO)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIInChI=1S/C27H24N4O10.CH4O/c32-7-10(8-33)29-31-25(39)20-18-13-3-1-11(35)5-15(13)28-22(18)23-19(21(20)26(31)40)14-4-2-12(36)6-16(14)30(23)27(41)24(38)17(37)9-34;1-2/h1-6,10,27-29,32-38,41H,7-9H2;2H,1H3/b24-17-;
InChIKeyLJNVPGPFVHNFBW-IJVOEZGUSA-N
MW596.55 g/mol
LogP0.71
Rot. Bonds7

About 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol

13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol (PubChem CID 143143898) has the molecular formula C28H28N4O11 and a molecular weight of 596.55 g/mol. Its IUPAC name is 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol.

Molecular Properties

Compound Name13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol
PubChem CID143143898
Molecular FormulaC28H28N4O11
Molecular Weight596.55 g/mol
Exact Mass596.18
IUPAC Name13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol
SMILESCO.O=C1c2c(c3c4ccc(O)cc4n(C(O)/C(O)=C(/O)CO)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIInChI=1S/C27H24N4O10.CH4O/c32-7-10(8-33)29-31-25(39)20-18-13-3-1-11(35)5-15(13)28-22(18)23-19(21(20)26(31)40)14-4-2-12(36)6-16(14)30(23)27(41)24(38)17(37)9-34;1-2/h1-6,10,27-29,32-38,41H,7-9H2;2H,1H3/b24-17-;
InChIKeyLJNVPGPFVHNFBW-IJVOEZGUSA-N
XLogP0.71
TPSA252.20 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 50.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?
The IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol (CID 143143898) is 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol.
What is the SMILES notation for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?
The canonical SMILES for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol is CO.O=C1c2c(c3c4ccc(O)cc4n(C(O)/C(O)=C(/O)CO)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO.
What is the InChIKey of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?
The InChIKey is LJNVPGPFVHNFBW-IJVOEZGUSA-N. The full InChI is InChI=1S/C27H24N4O10.CH4O/c32-7-10(8-33)29-31-25(39)20-18-13-3-1-11(35)5-15(13)28-22(18)23-19(21(20)26(31)40)14-4-2-12(36)6-16(14)30(23)27(41)24(38)17(37)9-34;1-2/h1-6,10,27-29,32-38,41H,7-9H2;2H,1H3/b24-17-;.
What are the key properties of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?
13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol has a molecular weight of 596.55 g/mol, XLogP of 0.71, 7 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(Z)-1,2,3,4-tetrahydroxybut-2-enyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol is sourced from PubChem (CID 143143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).