2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 15574784) has the molecular formula C54H92O22 and a molecular weight of 1093.31 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	15574784
Molecular Formula	C54H92O22
Molecular Weight	1093.31 g/mol
Exact Mass	1092.61
IUPAC Name	2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC12C
InChI	InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)39(63)36(60)28(21-56)72-48)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-46-42(66)40(64)37(61)29(73-46)22-69-49-45(41(65)34(58)24(3)70-49)75-47-43(67)38(62)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3
InChIKey	KKKMWZVRBJUTLX-UHFFFAOYSA-N
XLogP	-1.17
TPSA	357.06 Å²
H-Bond Donors	14
H-Bond Acceptors	22
Rotatable Bonds	15
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 15574784) is 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC12C.

What is the InChIKey of 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KKKMWZVRBJUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)39(63)36(60)28(21-56)72-48)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-46-42(66)40(64)37(61)29(73-46)22-69-49-45(41(65)34(58)24(3)70-49)75-47-43(67)38(62)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3.

What are the key properties of 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15574784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).