[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate

C53H55NO15 — CID 162824056

IUPAC[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate
SMILESCC(=O)Oc1cc(CO)c2c3c1/C=C\c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4cccc(C5(O)CCCCC5)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C53H55NO15/c1-27-49(62)53(65,66)50(63)51(67-27)69-48-36-13-8-12-33(54)16-17-34(58)22-30-10-6-9-29(21-30)15-18-35-40(68-28(2)57)24-32(25-55)41-42(35)47(61)43(36)44(46(41)60)45(59)37(48)23-31-11-7-14-39(38(31)26-56)52(64)19-4-3-5-20-52/h6-7,9-11,14-15,18,21,24,26-27,33-34,49-51,55,58-59,62-66H,3-5,13,16-17,19-20,22-23,25,54H2,1-2H3/b18-15-/t27-,33-,34-,49+,50-,51+/m0/s1
InChIKeyCKRVRCHUIMDJQY-HDWRIOAZSA-N
MW946.01 g/mol
LogP3.41
Rot. Bonds8

About [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate

[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate (PubChem CID 162824056) has the molecular formula C53H55NO15 and a molecular weight of 946.01 g/mol. Its IUPAC name is [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate.

Molecular Properties

Compound Name[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate
PubChem CID162824056
Molecular FormulaC53H55NO15
Molecular Weight946.01 g/mol
Exact Mass945.36
IUPAC Name[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate
SMILESCC(=O)Oc1cc(CO)c2c3c1/C=C\c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4cccc(C5(O)CCCCC5)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C53H55NO15/c1-27-49(62)53(65,66)50(63)51(67-27)69-48-36-13-8-12-33(54)16-17-34(58)22-30-10-6-9-29(21-30)15-18-35-40(68-28(2)57)24-32(25-55)41-42(35)47(61)43(36)44(46(41)60)45(59)37(48)23-31-11-7-14-39(38(31)26-56)52(64)19-4-3-5-20-52/h6-7,9-11,14-15,18,21,24,26-27,33-34,49-51,55,58-59,62-66H,3-5,13,16-17,19-20,22-23,25,54H2,1-2H3/b18-15-/t27-,33-,34-,49+,50-,51+/m0/s1
InChIKeyCKRVRCHUIMDJQY-HDWRIOAZSA-N
XLogP3.41
TPSA283.83 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.01
LogP ≤ 53.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?
The IUPAC name of [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate (CID 162824056) is [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate.
What is the SMILES notation for [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?
The canonical SMILES for [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate is CC(=O)Oc1cc(CO)c2c3c1/C=C\c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4cccc(C5(O)CCCCC5)c4C=O)c(O)c(c1C3=O)C2=O.
What is the InChIKey of [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?
The InChIKey is CKRVRCHUIMDJQY-HDWRIOAZSA-N. The full InChI is InChI=1S/C53H55NO15/c1-27-49(62)53(65,66)50(63)51(67-27)69-48-36-13-8-12-33(54)16-17-34(58)22-30-10-6-9-29(21-30)15-18-35-40(68-28(2)57)24-32(25-55)41-42(35)47(61)43(36)44(46(41)60)45(59)37(48)23-31-11-7-14-39(38(31)26-56)52(64)19-4-3-5-20-52/h6-7,9-11,14-15,18,21,24,26-27,33-34,49-51,55,58-59,62-66H,3-5,13,16-17,19-20,22-23,25,54H2,1-2H3/b18-15-/t27-,33-,34-,49+,50-,51+/m0/s1.
What are the key properties of [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?
[(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate has a molecular weight of 946.01 g/mol, XLogP of 3.41, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,20R,23S)-20-amino-14-[[2-formyl-3-(1-hydroxycyclohexyl)phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-[(2R,3S,5R,6S)-3,4,4,5-tetrahydroxy-6-methyloxan-2-yl]oxy-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate is sourced from PubChem (CID 162824056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).