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

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

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

2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 73157114) has the molecular formula C54H92O22 and a molecular weight of 1093.31 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name	2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID	73157114
Molecular Formula	C54H92O22
Molecular Weight	1093.31 g/mol
Exact Mass	1092.61
IUPAC Name	2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES	CC(=CCCC(C)(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC12C)CO
InChI	InChI=1S/C54H92O22/c1-23(20-55)11-10-15-54(9,76-49-45(68)41(64)37(60)29(74-49)22-70-47-43(66)39(62)35(58)25(3)72-47)26-12-17-53(8)33(26)27(56)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)75-48-44(67)40(63)36(59)28(73-48)21-69-46-42(65)38(61)34(57)24(2)71-46/h11,24-49,55-68H,10,12-22H2,1-9H3
InChIKey	ZEHLVDXLPKETHL-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-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 73157114) is 2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for 2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CC(=CCCC(C)(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC12C)CO.

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

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

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

Where does this data come from?

All data for 2-methyl-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-17-[7-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 73157114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).