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

C27H35NO7 — CID 70552881

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(OC(=O)CCC(=O)On3c(O)ccc3O)CC[C@@H]12
InChIInChI=1S/C27H35NO7/c1-26-13-11-17(29)15-16(26)3-4-18-19-5-6-21(27(19,2)14-12-20(18)26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,15,18-21,30-31H,3-6,9-14H2,1-2H3/t18-,19-,20+,21?,26-,27-/m0/s1
InChIKeyKHTAJFBWFOKIAU-OXWTXBRVSA-N
MW485.58 g/mol
LogP4.08
Rot. Bonds5

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

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate (PubChem CID 70552881) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
PubChem CID70552881
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(OC(=O)CCC(=O)On3c(O)ccc3O)CC[C@@H]12
InChIInChI=1S/C27H35NO7/c1-26-13-11-17(29)15-16(26)3-4-18-19-5-6-21(27(19,2)14-12-20(18)26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,15,18-21,30-31H,3-6,9-14H2,1-2H3/t18-,19-,20+,21?,26-,27-/m0/s1
InChIKeyKHTAJFBWFOKIAU-OXWTXBRVSA-N
XLogP4.08
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate (CID 70552881) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(OC(=O)CCC(=O)On3c(O)ccc3O)CC[C@@H]12.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The InChIKey is KHTAJFBWFOKIAU-OXWTXBRVSA-N. The full InChI is InChI=1S/C27H35NO7/c1-26-13-11-17(29)15-16(26)3-4-18-19-5-6-21(27(19,2)14-12-20(18)26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h7-8,15,18-21,30-31H,3-6,9-14H2,1-2H3/t18-,19-,20+,21?,26-,27-/m0/s1.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate has a molecular weight of 485.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate is sourced from PubChem (CID 70552881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).