2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane

C34H58O5 — CID 143880910

IUPAC2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane
SMILESCC.CC.CC.CC1CC[C@]2(CC(=O)O)CCC3C(C(=O)CC4C5(C)C=C(O)C(=O)C(C)C5CCC34C)C2C1
InChIInChI=1S/C28H40O5.3C2H6/c1-15-5-9-28(14-23(31)32)10-7-18-24(19(28)11-15)20(29)12-22-26(18,3)8-6-17-16(2)25(33)21(30)13-27(17,22)4;3*1-2/h13,15-19,22,24,30H,5-12,14H2,1-4H3,(H,31,32);3*1-2H3/t15?,16?,17?,18?,19?,22?,24?,26?,27?,28-;;;/m1.../s1
InChIKeyPUULEHKFIUEELF-ZVPPRWFWSA-N
MW546.83 g/mol
LogP8.66
Rot. Bonds2

About 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane

2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane (PubChem CID 143880910) has the molecular formula C34H58O5 and a molecular weight of 546.83 g/mol. Its IUPAC name is 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane
PubChem CID143880910
Molecular FormulaC34H58O5
Molecular Weight546.83 g/mol
Exact Mass546.43
IUPAC Name2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane
SMILESCC.CC.CC.CC1CC[C@]2(CC(=O)O)CCC3C(C(=O)CC4C5(C)C=C(O)C(=O)C(C)C5CCC34C)C2C1
InChIInChI=1S/C28H40O5.3C2H6/c1-15-5-9-28(14-23(31)32)10-7-18-24(19(28)11-15)20(29)12-22-26(18,3)8-6-17-16(2)25(33)21(30)13-27(17,22)4;3*1-2/h13,15-19,22,24,30H,5-12,14H2,1-4H3,(H,31,32);3*1-2H3/t15?,16?,17?,18?,19?,22?,24?,26?,27?,28-;;;/m1.../s1
InChIKeyPUULEHKFIUEELF-ZVPPRWFWSA-N
XLogP8.66
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane with MolForge

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Related Compounds

4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile
CID 143880811
11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxamide;ethane
CID 143880604
2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
CID 143880878
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3,13-dioxo-1,2,4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicene-2-carbonitrile
CID 143880789
(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028153
ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880610
4,6a,8a,11,11,14b-hexamethyl-3-oxo-4a,5,6,6a,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-4H-picene-2-carbonitrile
CID 143880615
(4R)-4-[(3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 157075045
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 22819510
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane?
The IUPAC name of 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane (CID 143880910) is 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane.
What is the SMILES notation for 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane?
The canonical SMILES for 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane is CC.CC.CC.CC1CC[C@]2(CC(=O)O)CCC3C(C(=O)CC4C5(C)C=C(O)C(=O)C(C)C5CCC34C)C2C1.
What is the InChIKey of 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane?
The InChIKey is PUULEHKFIUEELF-ZVPPRWFWSA-N. The full InChI is InChI=1S/C28H40O5.3C2H6/c1-15-5-9-28(14-23(31)32)10-7-18-24(19(28)11-15)20(29)12-22-26(18,3)8-6-17-16(2)25(33)21(30)13-27(17,22)4;3*1-2/h13,15-19,22,24,30H,5-12,14H2,1-4H3,(H,31,32);3*1-2H3/t15?,16?,17?,18?,19?,22?,24?,26?,27?,28-;;;/m1.../s1.
What are the key properties of 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane?
2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane has a molecular weight of 546.83 g/mol, XLogP of 8.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-11-hydroxy-2,6b,9,12a-tetramethyl-10,14-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid;ethane is sourced from PubChem (CID 143880910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).