[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate — IUPAC name, SMILES, InChIKey & properties

Name: [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 163081526) has the molecular formula C55H90O27S and a molecular weight of 1215.36 g/mol. Its IUPAC name is [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name	[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID	163081526
Molecular Formula	C55H90O27S
Molecular Weight	1215.36 g/mol
Exact Mass	1214.54
IUPAC Name	[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	CC(C)=CCC(O)C(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C
InChI	InChI=1S/C55H90O27S/c1-21(2)9-12-34(58)55(8,68)33-11-10-27-26-18-32(29-17-25(82-83(69,70)71)13-15-53(29,6)28(26)14-16-54(27,33)7)77-50-43(67)45(36(60)23(4)75-50)79-52-47(38(62)31(57)20-73-52)81-49-42(66)40(64)44(24(5)76-49)78-51-46(37(61)30(56)19-72-51)80-48-41(65)39(63)35(59)22(3)74-48/h9,14,22-27,29-52,56-68H,10-13,15-20H2,1-8H3,(H,69,70,71)
InChIKey	UXMUHTKQOOAMLK-UHFFFAOYSA-N
XLogP	-2.33
TPSA	418.89 Å²
H-Bond Donors	14
H-Bond Acceptors	26
Rotatable Bonds	16
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.36
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 163081526) is [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)=CCC(O)C(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.

What is the InChIKey of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is UXMUHTKQOOAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H90O27S/c1-21(2)9-12-34(58)55(8,68)33-11-10-27-26-18-32(29-17-25(82-83(69,70)71)13-15-53(29,6)28(26)14-16-54(27,33)7)77-50-43(67)45(36(60)23(4)75-50)79-52-47(38(62)31(57)20-73-52)81-49-42(66)40(64)44(24(5)76-49)78-51-46(37(61)30(56)19-72-51)80-48-41(65)39(63)35(59)22(3)74-48/h9,14,22-27,29-52,56-68H,10-13,15-20H2,1-8H3,(H,69,70,71).

What are the key properties of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

Where does this data come from?

All data for [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[3-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 163081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).