CID 10795461

C54H92O4 — CID 10795461

IUPAC—
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OOC1(CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)OO5
InChIInChI=1S/C54H92O4/c1-35(2)13-11-15-37(5)43-21-23-45-41-19-17-39-33-53(31-29-49(39,7)47(41)25-27-51(43,45)9)55-57-54(58-56-53)32-30-50(8)40(34-54)18-20-42-46-24-22-44(38(6)16-12-14-36(3)4)52(46,10)28-26-48(42)50/h35-48H,11-34H2,1-10H3/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53?,54?/m1/s1
InChIKeyFFVWOHFZRUYDBU-VHOSVOKYSA-N
MW805.33 g/mol
LogP15.53
Rot. Bonds10

About CID 10795461

CID 10795461 (PubChem CID 10795461) has the molecular formula C54H92O4 and a molecular weight of 805.33 g/mol.

Molecular Properties

Compound NameCID 10795461
PubChem CID10795461
Molecular FormulaC54H92O4
Molecular Weight805.33 g/mol
Exact Mass804.70
IUPAC Name—
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OOC1(CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)OO5
InChIInChI=1S/C54H92O4/c1-35(2)13-11-15-37(5)43-21-23-45-41-19-17-39-33-53(31-29-49(39,7)47(41)25-27-51(43,45)9)55-57-54(58-56-53)32-30-50(8)40(34-54)18-20-42-46-24-22-44(38(6)16-12-14-36(3)4)52(46,10)28-26-48(42)50/h35-48H,11-34H2,1-10H3/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53?,54?/m1/s1
InChIKeyFFVWOHFZRUYDBU-VHOSVOKYSA-N
XLogP15.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.33
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(5S,5'R,8R,9S,9'R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
CID 10392089
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3R,5S,8R,9S,10S,13R,14R,17S)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 125032589
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 4219939
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
CID 102194275
CID 102194275

Frequently Asked Questions

What is the IUPAC name of CID 10795461?
The IUPAC name of CID 10795461 (CID 10795461) is not available.
What is the SMILES notation for CID 10795461?
The canonical SMILES for CID 10795461 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OOC1(CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)OO5.
What is the InChIKey of CID 10795461?
The InChIKey is FFVWOHFZRUYDBU-VHOSVOKYSA-N. The full InChI is InChI=1S/C54H92O4/c1-35(2)13-11-15-37(5)43-21-23-45-41-19-17-39-33-53(31-29-49(39,7)47(41)25-27-51(43,45)9)55-57-54(58-56-53)32-30-50(8)40(34-54)18-20-42-46-24-22-44(38(6)16-12-14-36(3)4)52(46,10)28-26-48(42)50/h35-48H,11-34H2,1-10H3/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53?,54?/m1/s1.
What are the key properties of CID 10795461?
CID 10795461 has a molecular weight of 805.33 g/mol, XLogP of 15.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10795461 is sourced from PubChem (CID 10795461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).