(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

C31H46O4 — CID 162870977

IUPAC(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1=C(C)[C@@]2(C=O)CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@H]2CC1=O
InChIInChI=1S/C31H46O4/c1-19-20(2)31(18-32)9-8-22-28(5,23(31)16-21(19)33)13-15-30(7)24-17-27(4,25(34)35)11-10-26(24,3)12-14-29(22,30)6/h18,22-24H,8-17H2,1-7H3,(H,34,35)/t22-,23+,24+,26+,27+,28+,29+,30-,31-/m0/s1
InChIKeyDMPBIXXWXNYNLW-XAMJBIOFSA-N
MW482.71 g/mol
LogP7.01
Rot. Bonds2

About (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 162870977) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID162870977
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1=C(C)[C@@]2(C=O)CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@H]2CC1=O
InChIInChI=1S/C31H46O4/c1-19-20(2)31(18-32)9-8-22-28(5,23(31)16-21(19)33)13-15-30(7)24-17-27(4,25(34)35)11-10-26(24,3)12-14-29(22,30)6/h18,22-24H,8-17H2,1-7H3,(H,34,35)/t22-,23+,24+,26+,27+,28+,29+,30-,31-/m0/s1
InChIKeyDMPBIXXWXNYNLW-XAMJBIOFSA-N
XLogP7.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163014033
(5R,8S,11R,14S,17R,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 3001749
(1R,5R,8S,11R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10006778
(1R,4R,5R,8S,11R,13R,14S,17R,20R,21R,23R,24R)-23-ethoxy-20-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 10673436
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163086417
4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
CID 592046
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163095829
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 162870977) is (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1=C(C)[C@@]2(C=O)CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@H]2CC1=O.
What is the InChIKey of (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is DMPBIXXWXNYNLW-XAMJBIOFSA-N. The full InChI is InChI=1S/C31H46O4/c1-19-20(2)31(18-32)9-8-22-28(5,23(31)16-21(19)33)13-15-30(7)24-17-27(4,25(34)35)11-10-26(24,3)12-14-29(22,30)6/h18,22-24H,8-17H2,1-7H3,(H,34,35)/t22-,23+,24+,26+,27+,28+,29+,30-,31-/m0/s1.
What are the key properties of (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 482.71 g/mol, XLogP of 7.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aR,6bS,8aR,12aR,14aS,14bR)-8a-formyl-2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 162870977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).