CID 159755422

C47H82B24O4 — CID 159755422

IUPAC—
SMILESC.CC[C@]12CCC(C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H40O2.C23H38O2.CH4.B24/c2*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h15-20,24-25H,5-14H2,1-4H3;16-20,25H,5-14H2,1-4H3;1H4;/t15?,16-,17+,18-,19+,20+,21?,22-,23+;16-,17+,18-,19+,20+,21-,22-,23+;;/m11../s1
InChIKeyDZOCUZOQPHEJJE-CKTSNRPFSA-N
MW970.66 g/mol
LogP2.04
Rot. Bonds14

About CID 159755422

CID 159755422 (PubChem CID 159755422) has the molecular formula C47H82B24O4 and a molecular weight of 970.66 g/mol.

Molecular Properties

Compound NameCID 159755422
PubChem CID159755422
Molecular FormulaC47H82B24O4
Molecular Weight970.66 g/mol
Exact Mass974.84
IUPAC Name—
SMILESC.CC[C@]12CCC(C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H40O2.C23H38O2.CH4.B24/c2*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h15-20,24-25H,5-14H2,1-4H3;16-20,25H,5-14H2,1-4H3;1H4;/t15?,16-,17+,18-,19+,20+,21?,22-,23+;16-,17+,18-,19+,20+,21-,22-,23+;;/m11../s1
InChIKeyDZOCUZOQPHEJJE-CKTSNRPFSA-N
XLogP2.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500970.66
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158345905
CID 158345905
1-[(5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130378571
10-(ethoxymethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123227217
(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146659863
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
(3R,5S,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868
CID 159048301
CID 159048301
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 118618481
(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170287580
2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 167407611

Frequently Asked Questions

What is the IUPAC name of CID 159755422?
The IUPAC name of CID 159755422 (CID 159755422) is not available.
What is the SMILES notation for CID 159755422?
The canonical SMILES for CID 159755422 is C.CC[C@]12CCC(C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159755422?
The InChIKey is DZOCUZOQPHEJJE-CKTSNRPFSA-N. The full InChI is InChI=1S/C23H40O2.C23H38O2.CH4.B24/c2*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h15-20,24-25H,5-14H2,1-4H3;16-20,25H,5-14H2,1-4H3;1H4;/t15?,16-,17+,18-,19+,20+,21?,22-,23+;16-,17+,18-,19+,20+,21-,22-,23+;;/m11../s1.
What are the key properties of CID 159755422?
CID 159755422 has a molecular weight of 970.66 g/mol, XLogP of 2.04, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159755422 is sourced from PubChem (CID 159755422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).