3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C44H71NO12 — CID 155802666

IUPAC3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCCCN1CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)C1
InChIInChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChIKeyNJOZSUQORBIBBP-AJOSXQTQSA-N
MW806.05 g/mol
LogP4.21
Rot. Bonds9

About 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 155802666) has the molecular formula C44H71NO12 and a molecular weight of 806.05 g/mol. Its IUPAC name is 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID155802666
Molecular FormulaC44H71NO12
Molecular Weight806.05 g/mol
Exact Mass805.50
IUPAC Name3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCCCN1CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)C1
InChIInChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChIKeyNJOZSUQORBIBBP-AJOSXQTQSA-N
XLogP4.21
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 155802666) is 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CCCN1CCC(O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)OC(C)C1.
What is the InChIKey of 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is NJOZSUQORBIBBP-AJOSXQTQSA-N. The full InChI is InChI=1S/C44H71NO12/c1-7-15-45-16-12-37(52-24(2)22-45)56-40-25(3)54-39(21-34(40)47)57-41-26(4)53-38(20-33(41)46)55-29-10-13-42(5)28(18-29)8-9-31-32(42)19-35(48)43(6)30(11-14-44(31,43)50)27-17-36(49)51-23-27/h17,24-26,28-35,37-41,46-48,50H,7-16,18-23H2,1-6H3/t24?,25-,26-,28?,29-,30+,31?,32?,33-,34-,35-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1.
What are the key properties of 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 806.05 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2-methyl-4-propyl-1,4-oxazepan-7-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 155802666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).