(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

C47H51N3O7 — CID 162825495

IUPAC(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCNCC1=Cc2c(O)ccc3c2[C@H](Cc2c4c(c5c(c2-3)O[C@@H](CO)CC5)O[C@H](c2ccc(O)c(OC)c2)[C@H](OCNC2CCCC2)C4)[C@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C47H51N3O7/c1-48-22-28-18-35-38(52)14-11-31-43(35)36(42(28)26-7-12-37-25(17-26)15-16-49-37)20-33-34-21-41(55-24-50-29-5-3-4-6-29)45(27-8-13-39(53)40(19-27)54-2)57-46(34)32-10-9-30(23-51)56-47(32)44(31)33/h7-8,11-19,29-30,36,41-42,45,48-53H,3-6,9-10,20-24H2,1-2H3/t30-,36-,41-,42+,45-/m1/s1
InChIKeyQUBSFOPLLZBIMH-LBQHYUGRSA-N
MW769.94 g/mol
LogP7.53
Rot. Bonds10

About (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (PubChem CID 162825495) has the molecular formula C47H51N3O7 and a molecular weight of 769.94 g/mol. Its IUPAC name is (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.

Molecular Properties

Compound Name(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
PubChem CID162825495
Molecular FormulaC47H51N3O7
Molecular Weight769.94 g/mol
Exact Mass769.37
IUPAC Name(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCNCC1=Cc2c(O)ccc3c2[C@H](Cc2c4c(c5c(c2-3)O[C@@H](CO)CC5)O[C@H](c2ccc(O)c(OC)c2)[C@H](OCNC2CCCC2)C4)[C@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C47H51N3O7/c1-48-22-28-18-35-38(52)14-11-31-43(35)36(42(28)26-7-12-37-25(17-26)15-16-49-37)20-33-34-21-41(55-24-50-29-5-3-4-6-29)45(27-8-13-39(53)40(19-27)54-2)57-46(34)32-10-9-30(23-51)56-47(32)44(31)33/h7-8,11-19,29-30,36,41-42,45,48-53H,3-6,9-10,20-24H2,1-2H3/t30-,36-,41-,42+,45-/m1/s1
InChIKeyQUBSFOPLLZBIMH-LBQHYUGRSA-N
XLogP7.53
TPSA137.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 57.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The IUPAC name of (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (CID 162825495) is (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.
What is the SMILES notation for (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The canonical SMILES for (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is CNCC1=Cc2c(O)ccc3c2[C@H](Cc2c4c(c5c(c2-3)O[C@@H](CO)CC5)O[C@H](c2ccc(O)c(OC)c2)[C@H](OCNC2CCCC2)C4)[C@H]1c1ccc2[nH]ccc2c1.
What is the InChIKey of (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The InChIKey is QUBSFOPLLZBIMH-LBQHYUGRSA-N. The full InChI is InChI=1S/C47H51N3O7/c1-48-22-28-18-35-38(52)14-11-31-43(35)36(42(28)26-7-12-37-25(17-26)15-16-49-37)20-33-34-21-41(55-24-50-29-5-3-4-6-29)45(27-8-13-39(53)40(19-27)54-2)57-46(34)32-10-9-30(23-51)56-47(32)44(31)33/h7-8,11-19,29-30,36,41-42,45,48-53H,3-6,9-10,20-24H2,1-2H3/t30-,36-,41-,42+,45-/m1/s1.
What are the key properties of (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
(5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol has a molecular weight of 769.94 g/mol, XLogP of 7.53, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,12R,17R,18S)-12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-19-(methylaminomethyl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is sourced from PubChem (CID 162825495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).