(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate

C40H59N3O8S — CID 91226138

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate
SMILESCC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)On5c(O)ccc5O)C(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h16-17,27-30,48-49H,4-15,18-25H2,1-3H3,(H,41,46)(H,42,47)/t27?,28?,29?,30?,39-,40-/m1/s1
InChIKeyOPOCFABQMFEYQV-WJSGVPNCSA-N
MW741.99 g/mol
LogP6.40
Rot. Bonds18

About (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate (PubChem CID 91226138) has the molecular formula C40H59N3O8S and a molecular weight of 741.99 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate
PubChem CID91226138
Molecular FormulaC40H59N3O8S
Molecular Weight741.99 g/mol
Exact Mass741.40
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate
SMILESCC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)On5c(O)ccc5O)C(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h16-17,27-30,48-49H,4-15,18-25H2,1-3H3,(H,41,46)(H,42,47)/t27?,28?,29?,30?,39-,40-/m1/s1
InChIKeyOPOCFABQMFEYQV-WJSGVPNCSA-N
XLogP6.40
TPSA164.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.99
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate (CID 91226138) is (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate is CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)On5c(O)ccc5O)C(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate?
The InChIKey is OPOCFABQMFEYQV-WJSGVPNCSA-N. The full InChI is InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h16-17,27-30,48-49H,4-15,18-25H2,1-3H3,(H,41,46)(H,42,47)/t27?,28?,29?,30?,39-,40-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate has a molecular weight of 741.99 g/mol, XLogP of 6.40, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[6-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 91226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).