17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

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

About 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158732959) has the molecular formula C56H96O24 and a molecular weight of 1153.36 g/mol. Its IUPAC name is 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	158732959
Molecular Formula	C56H96O24
Molecular Weight	1153.36 g/mol
Exact Mass	1152.63
IUPAC Name	17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CCC(C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C.CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O
InChI	InChI=1S/C32H52O7.C24H44O17/c1-8-17(2)18-13-14-30(5)22-11-9-19-20(32(22,7)23(34)15-31(18,30)6)10-12-24(29(19,3)4)39-28-27(37)26(36)25(35)21(16-33)38-28;1-4-11(24(2,3)35)40-23-20(41-22-19(34)16(31)13(28)9(6-26)38-22)17(32)14(29)10(39-23)7-36-21-18(33)15(30)12(27)8(5-25)37-21/h9,17-18,20-22,24-28,33,35-37H,8,10-16H2,1-7H3;8-23,25-35H,4-7H2,1-3H3
InChIKey	ILICFKNGTDZTFN-UHFFFAOYSA-N
XLogP	-2.00
TPSA	394.36 Å²
H-Bond Donors	15
H-Bond Acceptors	24
Rotatable Bonds	16
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.36
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158732959) is 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C.CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O.

What is the InChIKey of 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ILICFKNGTDZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O7.C24H44O17/c1-8-17(2)18-13-14-30(5)22-11-9-19-20(32(22,7)23(34)15-31(18,30)6)10-12-24(29(19,3)4)39-28-27(37)26(36)25(35)21(16-33)38-28;1-4-11(24(2,3)35)40-23-20(41-22-19(34)16(31)13(28)9(6-26)38-22)17(32)14(29)10(39-23)7-36-21-18(33)15(30)12(27)8(5-25)37-21/h9,17-18,20-22,24-28,33,35-37H,8,10-16H2,1-7H3;8-23,25-35H,4-7H2,1-3H3.

What are the key properties of 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

Where does this data come from?

All data for 17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).