CID 176693223

C40H65O3 — CID 176693223

IUPAC—
SMILESCC.CC(C)(C)C.CC1(C)CC[C@]2(C(=O)C3=C[CH]3)CC[C@]3(C)[C@H](C(=O)CC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.[H][H]
InChIInChI=1S/C33H45O3.C5H12.C2H6.H2/c1-28(2)14-16-33(27(36)20-8-9-20)17-15-32(7)26(21(33)19-28)22(34)18-24-30(5)12-11-25(35)29(3,4)23(30)10-13-31(24,32)6;1-5(2,3)4;1-2;/h8-9,11-12,21,23-24,26H,10,13-19H2,1-7H3;1-4H3;1-2H3;1H/t21-,23?,24?,26-,30-,31+,32+,33-;;;/m0.../s1
InChIKeyNHABZZMPTVSTRC-FICJFQKJSA-N
MW593.96 g/mol
LogP10.43
Rot. Bonds2

About CID 176693223

CID 176693223 (PubChem CID 176693223) has the molecular formula C40H65O3 and a molecular weight of 593.96 g/mol.

Molecular Properties

Compound NameCID 176693223
PubChem CID176693223
Molecular FormulaC40H65O3
Molecular Weight593.96 g/mol
Exact Mass593.49
IUPAC Name—
SMILESCC.CC(C)(C)C.CC1(C)CC[C@]2(C(=O)C3=C[CH]3)CC[C@]3(C)[C@H](C(=O)CC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.[H][H]
InChIInChI=1S/C33H45O3.C5H12.C2H6.H2/c1-28(2)14-16-33(27(36)20-8-9-20)17-15-32(7)26(21(33)19-28)22(34)18-24-30(5)12-11-25(35)29(3,4)23(30)10-13-31(24,32)6;1-5(2,3)4;1-2;/h8-9,11-12,21,23-24,26H,10,13-19H2,1-7H3;1-4H3;1-2H3;1H/t21-,23?,24?,26-,30-,31+,32+,33-;;;/m0.../s1
InChIKeyNHABZZMPTVSTRC-FICJFQKJSA-N
XLogP10.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.96
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
CID 87200343
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid
CID 50900035
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881
(4aR,6aR,6aS,6bS,8aR,12aS)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,14,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 10004120
(6aR,6bS,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
CID 59975547
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721

Frequently Asked Questions

What is the IUPAC name of CID 176693223?
The IUPAC name of CID 176693223 (CID 176693223) is not available.
What is the SMILES notation for CID 176693223?
The canonical SMILES for CID 176693223 is CC.CC(C)(C)C.CC1(C)CC[C@]2(C(=O)C3=C[CH]3)CC[C@]3(C)[C@H](C(=O)CC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.[H][H].
What is the InChIKey of CID 176693223?
The InChIKey is NHABZZMPTVSTRC-FICJFQKJSA-N. The full InChI is InChI=1S/C33H45O3.C5H12.C2H6.H2/c1-28(2)14-16-33(27(36)20-8-9-20)17-15-32(7)26(21(33)19-28)22(34)18-24-30(5)12-11-25(35)29(3,4)23(30)10-13-31(24,32)6;1-5(2,3)4;1-2;/h8-9,11-12,21,23-24,26H,10,13-19H2,1-7H3;1-4H3;1-2H3;1H/t21-,23?,24?,26-,30-,31+,32+,33-;;;/m0.../s1.
What are the key properties of CID 176693223?
CID 176693223 has a molecular weight of 593.96 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176693223 is sourced from PubChem (CID 176693223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).