CID 162967739

C65H104O33 — CID 162967739

IUPAC—
SMILESCC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(OC4OC(COC6OCC(O)C(O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)C(O)C4O)C(C)(CO)C3CC5)O2)OC1=O
InChIInChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,8-23H2,1-7H3
InChIKeyYMUZEIXOJKTBFW-UHFFFAOYSA-N
MW1413.51 g/mol
LogP-5.86
Rot. Bonds17

About CID 162967739

CID 162967739 (PubChem CID 162967739) has the molecular formula C65H104O33 and a molecular weight of 1413.51 g/mol.

Molecular Properties

Compound NameCID 162967739
PubChem CID162967739
Molecular FormulaC65H104O33
Molecular Weight1413.51 g/mol
Exact Mass1412.65
IUPAC Name—
SMILESCC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(OC4OC(COC6OCC(O)C(O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)C(O)C4O)C(C)(CO)C3CC5)O2)OC1=O
InChIInChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,8-23H2,1-7H3
InChIKeyYMUZEIXOJKTBFW-UHFFFAOYSA-N
XLogP-5.86
TPSA510.43 Ų
H-Bond Donors18
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.51
LogP ≤ 5-5.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Related Compounds

Scillanoside L2
CID 162857540
CID 101268543
CID 101268543
1-[(2'S,3S,4R,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
CID 163192077
(3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
CID 162937297
1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
CID 162943998
[(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate
CID 101191029
1-[(3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethyl-4-(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
CID 10441526
(3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
CID 11480346
(3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
CID 163000946
(3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one
CID 162830040
(3S,3'R,4S,5R,5'S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-one
CID 71473328
[(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
CID 71605942

Frequently Asked Questions

What is the IUPAC name of CID 162967739?
The IUPAC name of CID 162967739 (CID 162967739) is not available.
What is the SMILES notation for CID 162967739?
The canonical SMILES for CID 162967739 is CC1CC2(CC(C)C3(CCC4(C)C5=C(CCC43C)C3(C)CCC(OC4OC(COC6OCC(O)C(O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)C(O)C4O)C(C)(CO)C3CC5)O2)OC1=O.
What is the InChIKey of CID 162967739?
The InChIKey is YMUZEIXOJKTBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,8-23H2,1-7H3.
What are the key properties of CID 162967739?
CID 162967739 has a molecular weight of 1413.51 g/mol, XLogP of -5.86, 17 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162967739 is sourced from PubChem (CID 162967739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).