CID 159048301

C102H189B75O11P — CID 159048301

IUPAC—
SMILESC.C.C.C.C.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C(C)OC)[C@H]3CC[C@]12C.COC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC(C)[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.COC(C)[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.CPC.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[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/C24H42O3.C24H40O3.C24H40O2.C22H36O3.C2H7P.6CH4.B38.B37/c2*1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4;1-6-17-8-10-20-19-9-7-18-15-22(3,25)13-14-24(18,16(2)26-5)21(19)11-12-23(17,20)4;1-14(25-4)22-12-11-20(2,24)13-15(22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)22;1-3-2;;;;;;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h15-21,25-26H,6-14H2,1-5H3;16-21,26H,6-14H2,1-5H3;6,16,18-21,25H,7-15H2,1-5H3;14-18,24H,5-13H2,1-4H3;3H,1-2H3;6*1H4;;/b;;17-6-;;;;;;;;;;/t15?,16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,18-,19+,20+,21+,22-,23-,24-;14?,15-,16+,17+,18+,20-,21+,22-;;;;;;;;;/m1111........./s1
InChIKeyTWTOWZSPUOBAQP-LWONJGRHSA-N
MW2433.50 g/mol
LogP-3.92
Rot. Bonds44

About CID 159048301

CID 159048301 (PubChem CID 159048301) has the molecular formula C102H189B75O11P and a molecular weight of 2433.50 g/mol.

Molecular Properties

Compound NameCID 159048301
PubChem CID159048301
Molecular FormulaC102H189B75O11P
Molecular Weight2433.50 g/mol
Exact Mass2447.09
IUPAC Name—
SMILESC.C.C.C.C.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C(C)OC)[C@H]3CC[C@]12C.COC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC(C)[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.COC(C)[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.CPC.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[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/C24H42O3.C24H40O3.C24H40O2.C22H36O3.C2H7P.6CH4.B38.B37/c2*1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4;1-6-17-8-10-20-19-9-7-18-15-22(3,25)13-14-24(18,16(2)26-5)21(19)11-12-23(17,20)4;1-14(25-4)22-12-11-20(2,24)13-15(22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)22;1-3-2;;;;;;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h15-21,25-26H,6-14H2,1-5H3;16-21,26H,6-14H2,1-5H3;6,16,18-21,25H,7-15H2,1-5H3;14-18,24H,5-13H2,1-4H3;3H,1-2H3;6*1H4;;/b;;17-6-;;;;;;;;;;/t15?,16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,18-,19+,20+,21+,22-,23-,24-;14?,15-,16+,17+,18+,20-,21+,22-;;;;;;;;;/m1111........./s1
InChIKeyTWTOWZSPUOBAQP-LWONJGRHSA-N
XLogP-3.92
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms189
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002433.50
LogP ≤ 5-3.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze CID 159048301 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158345905
CID 158345905
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
acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 163678181
CID 159755422
CID 159755422
CID 159866961
CID 159866961
bromo-ethyl-triphenyl-λ5-phosphane;2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;(3R,5S,8R,9R,10S,13S,14S)-17-ethylidene-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;1H-pyrazole-4-carbonitrile
CID 157297463
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
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
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
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
dimethylphosphane;1-[(1S,2S,5S,6S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]ethanone;(1S,2S,5S,9S,10S,13S,15R)-6-(1-hydroxyethyl)-5,15-dimethylpentacyclo[11.4.1.01,13.02,10.05,9]octadecan-15-ol
CID 163764490
acetylene;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(3R,5R,8S,9S,10R,13S,14S)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(3R,5R,8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(5R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;icosa-2,4,6,8,10,12,14,16,18-nonayne;methane;(5R,8R,9S,10R,13S,14S)-10-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;nona-1,3,5,7-tetrayne
CID 157123471

Frequently Asked Questions

What is the IUPAC name of CID 159048301?
The IUPAC name of CID 159048301 (CID 159048301) is not available.
What is the SMILES notation for CID 159048301?
The canonical SMILES for CID 159048301 is C.C.C.C.C.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C(C)OC)[C@H]3CC[C@]12C.COC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COC(C)[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.COC(C)[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.CPC.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[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 159048301?
The InChIKey is TWTOWZSPUOBAQP-LWONJGRHSA-N. The full InChI is InChI=1S/C24H42O3.C24H40O3.C24H40O2.C22H36O3.C2H7P.6CH4.B38.B37/c2*1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4;1-6-17-8-10-20-19-9-7-18-15-22(3,25)13-14-24(18,16(2)26-5)21(19)11-12-23(17,20)4;1-14(25-4)22-12-11-20(2,24)13-15(22)5-6-16-17-7-8-19(23)21(17,3)10-9-18(16)22;1-3-2;;;;;;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16;1-20-30(21(2)3)35(31(22(4)5)23(6)7)37(34(28(16)17)29(18)19)36(32(24(8)9)25(10)11)33(26(12)13)27(14)15/h15-21,25-26H,6-14H2,1-5H3;16-21,26H,6-14H2,1-5H3;6,16,18-21,25H,7-15H2,1-5H3;14-18,24H,5-13H2,1-4H3;3H,1-2H3;6*1H4;;/b;;17-6-;;;;;;;;;;/t15?,16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,17-,18+,19-,20+,21+,22-,23-,24-;16?,18-,19+,20+,21+,22-,23-,24-;14?,15-,16+,17+,18+,20-,21+,22-;;;;;;;;;/m1111........./s1.
What are the key properties of CID 159048301?
CID 159048301 has a molecular weight of 2433.50 g/mol, XLogP of -3.92, 44 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159048301 is sourced from PubChem (CID 159048301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).