(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

C53H57N3O7 — CID 163073783

IUPAC(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
SMILESO=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)[C@@H]2CC[C@@H](Nc3[nH]ccc32)C2=Cc3[nH]ccc3[C@@H](C[C@]3(O)C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO
InChIInChI=1S/C53H57N3O7/c57-24-19-41-47(59)14-11-32-27-35(50(60)48(28-32)63-36-8-1-2-9-36)26-31-5-3-7-34(25-31)37-12-13-44(56-52-40(37)18-23-55-52)42-29-45-39(17-22-54-45)43(49(42)51(41)61)30-53(62)20-15-33-6-4-10-46(58)38(33)16-21-53/h3-7,10,16-18,21-23,25,27-29,36-37,41,43-44,49,54-58,60,62H,1-2,8-9,11-15,19-20,24,26,30H2/t37-,41-,43+,44+,49-,53+/m0/s1
InChIKeyWRKQNHXTYWAMIL-KUMXXOQMSA-N
MW848.05 g/mol
LogP9.03
Rot. Bonds6

About (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (PubChem CID 163073783) has the molecular formula C53H57N3O7 and a molecular weight of 848.05 g/mol. Its IUPAC name is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

Molecular Properties

Compound Name(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
PubChem CID163073783
Molecular FormulaC53H57N3O7
Molecular Weight848.05 g/mol
Exact Mass847.42
IUPAC Name(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
SMILESO=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)[C@@H]2CC[C@@H](Nc3[nH]ccc32)C2=Cc3[nH]ccc3[C@@H](C[C@]3(O)C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO
InChIInChI=1S/C53H57N3O7/c57-24-19-41-47(59)14-11-32-27-35(50(60)48(28-32)63-36-8-1-2-9-36)26-31-5-3-7-34(25-31)37-12-13-44(56-52-40(37)18-23-55-52)42-29-45-39(17-22-54-45)43(49(42)51(41)61)30-53(62)20-15-33-6-4-10-46(58)38(33)16-21-53/h3-7,10,16-18,21-23,25,27-29,36-37,41,43-44,49,54-58,60,62H,1-2,8-9,11-15,19-20,24,26,30H2/t37-,41-,43+,44+,49-,53+/m0/s1
InChIKeyWRKQNHXTYWAMIL-KUMXXOQMSA-N
XLogP9.03
TPSA167.90 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 59.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?
The IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (CID 163073783) is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.
What is the SMILES notation for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?
The canonical SMILES for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)[C@@H]2CC[C@@H](Nc3[nH]ccc32)C2=Cc3[nH]ccc3[C@@H](C[C@]3(O)C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO.
What is the InChIKey of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?
The InChIKey is WRKQNHXTYWAMIL-KUMXXOQMSA-N. The full InChI is InChI=1S/C53H57N3O7/c57-24-19-41-47(59)14-11-32-27-35(50(60)48(28-32)63-36-8-1-2-9-36)26-31-5-3-7-34(25-31)37-12-13-44(56-52-40(37)18-23-55-52)42-29-45-39(17-22-54-45)43(49(42)51(41)61)30-53(62)20-15-33-6-4-10-46(58)38(33)16-21-53/h3-7,10,16-18,21-23,25,27-29,36-37,41,43-44,49,54-58,60,62H,1-2,8-9,11-15,19-20,24,26,30H2/t37-,41-,43+,44+,49-,53+/m0/s1.
What are the key properties of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione has a molecular weight of 848.05 g/mol, XLogP of 9.03, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is sourced from PubChem (CID 163073783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).