(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C39H46N4O7 — CID 162795672

IUPAC(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCCCCCNc1cc(-c2cc(CC[C@H]3O[C@@]34CCCC[C@H]3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)[C@@H]3OC4=O)cc(N)n2)ccn1
InChIInChI=1S/C39H46N4O7/c1-5-6-9-15-41-32-20-24(13-16-42-32)26-18-23(19-31(40)43-26)11-12-30-39(50-30)14-8-7-10-25-33-29(49-38(3,4)36(25)48-37(39)46)21-28-34(35(33)45)27(44)17-22(2)47-28/h13,16-21,25,30,36,45H,5-12,14-15H2,1-4H3,(H2,40,43)(H,41,42)/t25-,30+,36+,39-/m0/s1
InChIKeyOFBHTUNPMQXHJQ-YQIFZTDCSA-N
MW682.82 g/mol
LogP6.96
Rot. Bonds9

About (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 162795672) has the molecular formula C39H46N4O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

Compound Name(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
PubChem CID162795672
Molecular FormulaC39H46N4O7
Molecular Weight682.82 g/mol
Exact Mass682.34
IUPAC Name(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCCCCCNc1cc(-c2cc(CC[C@H]3O[C@@]34CCCC[C@H]3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)[C@@H]3OC4=O)cc(N)n2)ccn1
InChIInChI=1S/C39H46N4O7/c1-5-6-9-15-41-32-20-24(13-16-42-32)26-18-23(19-31(40)43-26)11-12-30-39(50-30)14-8-7-10-25-33-29(49-38(3,4)36(25)48-37(39)46)21-28-34(35(33)45)27(44)17-22(2)47-28/h13,16-21,25,30,36,45H,5-12,14-15H2,1-4H3,(H2,40,43)(H,41,42)/t25-,30+,36+,39-/m0/s1
InChIKeyOFBHTUNPMQXHJQ-YQIFZTDCSA-N
XLogP6.96
TPSA162.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione with MolForge

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Related Compounds

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(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
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(5R,6Z,9S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
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(6Z,9S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
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Frequently Asked Questions

What is the IUPAC name of (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The IUPAC name of (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 162795672) is (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.
What is the SMILES notation for (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The canonical SMILES for (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is CCCCCNc1cc(-c2cc(CC[C@H]3O[C@@]34CCCC[C@H]3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)[C@@H]3OC4=O)cc(N)n2)ccn1.
What is the InChIKey of (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The InChIKey is OFBHTUNPMQXHJQ-YQIFZTDCSA-N. The full InChI is InChI=1S/C39H46N4O7/c1-5-6-9-15-41-32-20-24(13-16-42-32)26-18-23(19-31(40)43-26)11-12-30-39(50-30)14-8-7-10-25-33-29(49-38(3,4)36(25)48-37(39)46)21-28-34(35(33)45)27(44)17-22(2)47-28/h13,16-21,25,30,36,45H,5-12,14-15H2,1-4H3,(H2,40,43)(H,41,42)/t25-,30+,36+,39-/m0/s1.
What are the key properties of (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 682.82 g/mol, XLogP of 6.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 162795672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).