(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate

C32H45NO7 — CID 90838070

IUPAC(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate
SMILESC[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)On6c(O)ccc6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H45NO7/c1-18-9-14-32(37-17-18)19(2)28-25(39-32)16-24-22-6-5-20-15-21(38-29(36)40-33-26(34)7-8-27(33)35)10-12-30(20,3)23(22)11-13-31(24,28)4/h5,7-8,18-19,21-25,28,34-35H,6,9-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,28+,30+,31+,32?/m1/s1
InChIKeyRBZWMAQHFOCQDT-BVPQSTQUSA-N
MW555.71 g/mol
LogP6.20
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate

(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate (PubChem CID 90838070) has the molecular formula C32H45NO7 and a molecular weight of 555.71 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate
PubChem CID90838070
Molecular FormulaC32H45NO7
Molecular Weight555.71 g/mol
Exact Mass555.32
IUPAC Name(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate
SMILESC[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)On6c(O)ccc6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H45NO7/c1-18-9-14-32(37-17-18)19(2)28-25(39-32)16-24-22-6-5-20-15-21(38-29(36)40-33-26(34)7-8-27(33)35)10-12-30(20,3)23(22)11-13-31(24,28)4/h5,7-8,18-19,21-25,28,34-35H,6,9-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,28+,30+,31+,32?/m1/s1
InChIKeyRBZWMAQHFOCQDT-BVPQSTQUSA-N
XLogP6.20
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate (CID 90838070) is (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate is C[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)On6c(O)ccc6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate?
The InChIKey is RBZWMAQHFOCQDT-BVPQSTQUSA-N. The full InChI is InChI=1S/C32H45NO7/c1-18-9-14-32(37-17-18)19(2)28-25(39-32)16-24-22-6-5-20-15-21(38-29(36)40-33-26(34)7-8-27(33)35)10-12-30(20,3)23(22)11-13-31(24,28)4/h5,7-8,18-19,21-25,28,34-35H,6,9-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,28+,30+,31+,32?/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate?
(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate has a molecular weight of 555.71 g/mol, XLogP of 6.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate is sourced from PubChem (CID 90838070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).