(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene

C25H36O4 — CID 56626389

IUPAC(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene
SMILESCC1OCCOC23CC4=CC=C5[C@H]6CC[C@H]1[C@@]6(C)CC[C@H]5[C@]4(C)CC2OCCO3
InChIInChI=1S/C25H36O4/c1-16-19-6-7-20-18-5-4-17-14-25(28-12-10-26-16)22(27-11-13-29-25)15-24(17,3)21(18)8-9-23(19,20)2/h4-5,16,19-22H,6-15H2,1-3H3/t16?,19-,20-,21-,22?,23-,24-,25?/m1/s1
InChIKeyWLPXTLQSMIUQNS-BSYMOJECSA-N
MW400.56 g/mol
LogP4.64
Rot. Bonds

About (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene

(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene (PubChem CID 56626389) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene.

Molecular Properties

Compound Name(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene
PubChem CID56626389
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene
SMILESCC1OCCOC23CC4=CC=C5[C@H]6CC[C@H]1[C@@]6(C)CC[C@H]5[C@]4(C)CC2OCCO3
InChIInChI=1S/C25H36O4/c1-16-19-6-7-20-18-5-4-17-14-25(28-12-10-26-16)22(27-11-13-29-25)15-24(17,3)21(18)8-9-23(19,20)2/h4-5,16,19-22H,6-15H2,1-3H3/t16?,19-,20-,21-,22?,23-,24-,25?/m1/s1
InChIKeyWLPXTLQSMIUQNS-BSYMOJECSA-N
XLogP4.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene with MolForge

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Related Compounds

(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 71585147
(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 59760991
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
CID 90943494
[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57144203
(10R,13R,17S)-10,13,17-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59966621
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
1-[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 151780989
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 20763018
(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 22818350

Frequently Asked Questions

What is the IUPAC name of (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene?
The IUPAC name of (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene (CID 56626389) is (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene.
What is the SMILES notation for (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene?
The canonical SMILES for (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene is CC1OCCOC23CC4=CC=C5[C@H]6CC[C@H]1[C@@]6(C)CC[C@H]5[C@]4(C)CC2OCCO3.
What is the InChIKey of (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene?
The InChIKey is WLPXTLQSMIUQNS-BSYMOJECSA-N. The full InChI is InChI=1S/C25H36O4/c1-16-19-6-7-20-18-5-4-17-14-25(28-12-10-26-16)22(27-11-13-29-25)15-24(17,3)21(18)8-9-23(19,20)2/h4-5,16,19-22H,6-15H2,1-3H3/t16?,19-,20-,21-,22?,23-,24-,25?/m1/s1.
What are the key properties of (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene?
(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene has a molecular weight of 400.56 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene is sourced from PubChem (CID 56626389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).